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

C224H396N10O66 — CID 159184921

About 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

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 (PubChem CID 159184921) has the molecular formula C224H396N10O66 and a molecular weight of 4285.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159184921
• Molecular Formula: C224H396N10O66
• Molecular Weight: 4285.64 g/mol
• Exact Mass: 4282.79
• IUPAC Name: 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
• SMILES: CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC
• InChI: InChI=1S/C212H376N10O60.C12H20O6/c1-33-54-94-163(43-11)144-273-173(223)104-74-64-84-124-263-193(243)213-114-134-253-183(233)203(22,23)154-205(25,185(235)255-136-116-215-195(245)265-126-86-66-76-106-175(225)275-146-165(45-13)96-56-35-3)156-207(27,187(237)257-138-118-217-197(247)267-128-88-68-78-108-177(227)277-148-167(47-15)98-58-37-5)158-209(29,189(239)259-140-120-219-199(249)269-130-90-70-80-110-179(229)279-150-169(49-17)100-60-39-7)160-211(31,191(241)261-142-122-221-201(251)271-132-92-72-82-112-181(231)281-152-171(51-19)102-62-41-9)162-212(32,192(242)262-143-123-222-202(252)272-133-93-73-83-113-182(232)282-153-172(52-20)103-63-42-10)161-210(30,190(240)260-141-121-220-200(250)270-131-91-71-81-111-180(230)280-151-170(50-18)101-61-40-8)159-208(28,188(238)258-139-119-218-198(248)268-129-89-69-79-109-178(228)278-149-168(48-16)99-59-38-6)157-206(26,186(236)256-137-117-216-196(246)266-127-87-67-77-107-176(226)276-147-166(46-14)97-57-36-4)155-204(24,53-21)184(234)254-135-115-214-194(244)264-125-85-65-75-105-174(224)274-145-164(44-12)95-55-34-2;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14/h163-172H,33-162H2,1-32H3,(H,213,243)(H,214,244)(H,215,245)(H,216,246)(H,217,247)(H,218,248)(H,219,249)(H,220,250)(H,221,251)(H,222,252);4-8H2,1-3H3,(H,13,14)
• InChIKey: KNJCWFICFCKMOU-UHFFFAOYSA-N
• XLogP: 42.26
• TPSA: 999.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 65
• Rotatable Bonds: 187
• Heavy Atoms: 300
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4285.64
LogP ≤ 5	42.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	65

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC)C(=O)OCCNC(=O)OCCCCCC(=O)OCC(CC)CCCC.

What is the InChIKey of 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?

The InChIKey is KNJCWFICFCKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C212H376N10O60.C12H20O6/c1-33-54-94-163(43-11)144-273-173(223)104-74-64-84-124-263-193(243)213-114-134-253-183(233)203(22,23)154-205(25,185(235)255-136-116-215-195(245)265-126-86-66-76-106-175(225)275-146-165(45-13)96-56-35-3)156-207(27,187(237)257-138-118-217-197(247)267-128-88-68-78-108-177(227)277-148-167(47-15)98-58-37-5)158-209(29,189(239)259-140-120-219-199(249)269-130-90-70-80-110-179(229)279-150-169(49-17)100-60-39-7)160-211(31,191(241)261-142-122-221-201(251)271-132-92-72-82-112-181(231)281-152-171(51-19)102-62-41-9)162-212(32,192(242)262-143-123-222-202(252)272-133-93-73-83-113-182(232)282-153-172(52-20)103-63-42-10)161-210(30,190(240)260-141-121-220-200(250)270-131-91-71-81-111-180(230)280-151-170(50-18)101-61-40-8)159-208(28,188(238)258-139-119-218-198(248)268-129-89-69-79-109-178(228)278-149-168(48-16)99-59-38-6)157-206(26,186(236)256-137-117-216-196(246)266-127-87-67-77-107-176(226)276-147-166(46-14)97-57-36-4)155-204(24,53-21)184(234)254-135-115-214-194(244)264-125-85-65-75-105-174(224)274-145-164(44-12)95-55-34-2;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14/h163-172H,33-162H2,1-32H3,(H,213,243)(H,214,244)(H,215,245)(H,216,246)(H,217,247)(H,218,248)(H,219,249)(H,220,250)(H,221,251)(H,222,252);4-8H2,1-3H3,(H,13,14).

What are the key properties of 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?

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 has a molecular weight of 4285.64 g/mol, XLogP of 42.26, 187 rotatable bonds, 11 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159184921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).