2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

C213H353NO70 — CID 123950168

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C197H333NO64.C16H20O6/c1-6-9-100-164(7-2)163-262-194(228)130-69-38-98-160-259-192(226)128-67-36-96-158-257-190(224)126-65-34-94-156-255-188(222)124-63-32-92-154-253-186(220)122-61-30-90-152-251-184(218)120-59-28-88-150-249-182(216)118-57-26-86-148-247-180(214)116-55-24-84-146-245-178(212)114-53-22-82-144-243-176(210)112-51-20-80-142-241-174(208)110-49-18-78-140-239-172(206)108-47-16-76-138-237-170(204)106-45-14-74-136-235-168(202)104-43-12-72-134-233-166(200)102-41-10-70-132-231-165(199)101-40-11-71-133-232-167(201)103-42-13-73-135-234-169(203)105-44-15-75-137-236-171(205)107-46-17-77-139-238-173(207)109-48-19-79-141-240-175(209)111-50-21-81-143-242-177(211)113-52-23-83-145-244-179(213)115-54-25-85-147-246-181(215)117-56-27-87-149-248-183(217)119-58-29-89-151-250-185(219)121-60-31-91-153-252-187(221)123-62-33-93-155-254-189(223)125-64-35-95-157-256-191(225)127-66-37-97-159-258-193(227)129-68-39-99-161-261-196(230)198-131-162-260-195(229)197(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h164H,6-163H2,1-5H3,(H,198,230);5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyJKJFFHBASMTTAV-UHFFFAOYSA-N
MW4048.10 g/mol
LogP39.54
Rot. Bonds198

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (PubChem CID 123950168) has the molecular formula C213H353NO70 and a molecular weight of 4048.10 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
PubChem CID123950168
Molecular FormulaC213H353NO70
Molecular Weight4048.10 g/mol
Exact Mass4045.41
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C197H333NO64.C16H20O6/c1-6-9-100-164(7-2)163-262-194(228)130-69-38-98-160-259-192(226)128-67-36-96-158-257-190(224)126-65-34-94-156-255-188(222)124-63-32-92-154-253-186(220)122-61-30-90-152-251-184(218)120-59-28-88-150-249-182(216)118-57-26-86-148-247-180(214)116-55-24-84-146-245-178(212)114-53-22-82-144-243-176(210)112-51-20-80-142-241-174(208)110-49-18-78-140-239-172(206)108-47-16-76-138-237-170(204)106-45-14-74-136-235-168(202)104-43-12-72-134-233-166(200)102-41-10-70-132-231-165(199)101-40-11-71-133-232-167(201)103-42-13-73-135-234-169(203)105-44-15-75-137-236-171(205)107-46-17-77-139-238-173(207)109-48-19-79-141-240-175(209)111-50-21-81-143-242-177(211)113-52-23-83-145-244-179(213)115-54-25-85-147-246-181(215)117-56-27-87-149-248-183(217)119-58-29-89-151-250-185(219)121-60-31-91-153-252-187(221)123-62-33-93-155-254-189(223)125-64-35-95-157-256-191(225)127-66-37-97-159-258-193(227)129-68-39-99-161-261-196(230)198-131-162-260-195(229)197(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h164H,6-163H2,1-5H3,(H,198,230);5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyJKJFFHBASMTTAV-UHFFFAOYSA-N
XLogP39.54
TPSA943.53 Ų
H-Bond Donors2
H-Bond Acceptors69
Rotatable Bonds198
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004048.10
LogP ≤ 539.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate with MolForge

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Related Compounds

2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158147330
bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)
CID 161468527
tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid
CID 160773015
2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 161303692
bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 161373038
decakis[2-[[6-(2-ethylhexoxy)-6-oxohexoxy]carbonylamino]ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid
CID 159184921
butan-2-ylbenzene;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-chloro-2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methylbenzoic acid;pentakis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);4-(2-methoxyethoxy)benzoic acid
CID 159554572
butan-2-ylbenzene;2,2-dimethylbutanoic acid;2-ethylbenzo[de]isoquinoline-1,3-dione;[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158316387
benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)
CID 161450234
butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
CID 161473193
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (CID 123950168) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The InChIKey is JKJFFHBASMTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C197H333NO64.C16H20O6/c1-6-9-100-164(7-2)163-262-194(228)130-69-38-98-160-259-192(226)128-67-36-96-158-257-190(224)126-65-34-94-156-255-188(222)124-63-32-92-154-253-186(220)122-61-30-90-152-251-184(218)120-59-28-88-150-249-182(216)118-57-26-86-148-247-180(214)116-55-24-84-146-245-178(212)114-53-22-82-144-243-176(210)112-51-20-80-142-241-174(208)110-49-18-78-140-239-172(206)108-47-16-76-138-237-170(204)106-45-14-74-136-235-168(202)104-43-12-72-134-233-166(200)102-41-10-70-132-231-165(199)101-40-11-71-133-232-167(201)103-42-13-73-135-234-169(203)105-44-15-75-137-236-171(205)107-46-17-77-139-238-173(207)109-48-19-79-141-240-175(209)111-50-21-81-143-242-177(211)113-52-23-83-145-244-179(213)115-54-25-85-147-246-181(215)117-56-27-87-149-248-183(217)119-58-29-89-151-250-185(219)121-60-31-91-153-252-187(221)123-62-33-93-155-254-189(223)125-64-35-95-157-256-191(225)127-66-37-97-159-258-193(227)129-68-39-99-161-261-196(230)198-131-162-260-195(229)197(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h164H,6-163H2,1-5H3,(H,198,230);5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate has a molecular weight of 4048.10 g/mol, XLogP of 39.54, 198 rotatable bonds, 2 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is sourced from PubChem (CID 123950168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).