but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one

C191H322O59 — CID 158902459

IUPACbut-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one
SMILESC=C(C)C(C)=O.C=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC
InChIInChI=1S/C177H300O56.2C5H8O.C4H6O/c1-61-149(33,62-2)121(178)206-93-165(49,94-207-122(179)150(34,63-3)64-4)137(194)222-109-173(57,110-223-138(195)166(50,95-208-123(180)151(35,65-5)66-6)96-209-124(181)152(36,67-7)68-8)145(202)230-117-177(118-231-146(203)174(58,111-224-139(196)167(51,97-210-125(182)153(37,69-9)70-10)98-211-126(183)154(38,71-11)72-12)112-225-140(197)168(52,99-212-127(184)155(39,73-13)74-14)100-213-128(185)156(40,75-15)76-16,119-232-147(204)175(59,113-226-141(198)169(53,101-214-129(186)157(41,77-17)78-18)102-215-130(187)158(42,79-19)80-20)114-227-142(199)170(54,103-216-131(188)159(43,81-21)82-22)104-217-132(189)160(44,83-23)84-24)120-233-148(205)176(60,115-228-143(200)171(55,105-218-133(190)161(45,85-25)86-26)106-219-134(191)162(46,87-27)88-28)116-229-144(201)172(56,107-220-135(192)163(47,89-29)90-30)108-221-136(193)164(48,91-31)92-32;1-4(2)5(3)6;1-3-4-5(2)6;1-3-4(2)5/h61-120H2,1-60H3;1H2,2-3H3;3H,1,4H2,2H3;3H,1H2,2H3
InChIKeyJFPSAQPMTHUKBF-UHFFFAOYSA-N
MW3562.62 g/mol
LogP33.54
Rot. Bonds120

About but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one

but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one (PubChem CID 158902459) has the molecular formula C191H322O59 and a molecular weight of 3562.62 g/mol. Its IUPAC name is but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one.

Molecular Properties

Compound Namebut-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one
PubChem CID158902459
Molecular FormulaC191H322O59
Molecular Weight3562.62 g/mol
Exact Mass3560.22
IUPAC Namebut-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one
SMILESC=C(C)C(C)=O.C=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC
InChIInChI=1S/C177H300O56.2C5H8O.C4H6O/c1-61-149(33,62-2)121(178)206-93-165(49,94-207-122(179)150(34,63-3)64-4)137(194)222-109-173(57,110-223-138(195)166(50,95-208-123(180)151(35,65-5)66-6)96-209-124(181)152(36,67-7)68-8)145(202)230-117-177(118-231-146(203)174(58,111-224-139(196)167(51,97-210-125(182)153(37,69-9)70-10)98-211-126(183)154(38,71-11)72-12)112-225-140(197)168(52,99-212-127(184)155(39,73-13)74-14)100-213-128(185)156(40,75-15)76-16,119-232-147(204)175(59,113-226-141(198)169(53,101-214-129(186)157(41,77-17)78-18)102-215-130(187)158(42,79-19)80-20)114-227-142(199)170(54,103-216-131(188)159(43,81-21)82-22)104-217-132(189)160(44,83-23)84-24)120-233-148(205)176(60,115-228-143(200)171(55,105-218-133(190)161(45,85-25)86-26)106-219-134(191)162(46,87-27)88-28)116-229-144(201)172(56,107-220-135(192)163(47,89-29)90-30)108-221-136(193)164(48,91-31)92-32;1-4(2)5(3)6;1-3-4-5(2)6;1-3-4(2)5/h61-120H2,1-60H3;1H2,2-3H3;3H,1,4H2,2H3;3H,1H2,2H3
InChIKeyJFPSAQPMTHUKBF-UHFFFAOYSA-N
XLogP33.54
TPSA787.61 Ų
H-Bond Donors
H-Bond Acceptors59
Rotatable Bonds120
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003562.62
LogP ≤ 533.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
Ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
CID 160580495
But-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one
CID 161284271

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one?
The IUPAC name of but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one (CID 158902459) is but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one.
What is the SMILES notation for but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one?
The canonical SMILES for but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one is C=C(C)C(C)=O.C=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC.
What is the InChIKey of but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one?
The InChIKey is JFPSAQPMTHUKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C177H300O56.2C5H8O.C4H6O/c1-61-149(33,62-2)121(178)206-93-165(49,94-207-122(179)150(34,63-3)64-4)137(194)222-109-173(57,110-223-138(195)166(50,95-208-123(180)151(35,65-5)66-6)96-209-124(181)152(36,67-7)68-8)145(202)230-117-177(118-231-146(203)174(58,111-224-139(196)167(51,97-210-125(182)153(37,69-9)70-10)98-211-126(183)154(38,71-11)72-12)112-225-140(197)168(52,99-212-127(184)155(39,73-13)74-14)100-213-128(185)156(40,75-15)76-16,119-232-147(204)175(59,113-226-141(198)169(53,101-214-129(186)157(41,77-17)78-18)102-215-130(187)158(42,79-19)80-20)114-227-142(199)170(54,103-216-131(188)159(43,81-21)82-22)104-217-132(189)160(44,83-23)84-24)120-233-148(205)176(60,115-228-143(200)171(55,105-218-133(190)161(45,85-25)86-26)106-219-134(191)162(46,87-27)88-28)116-229-144(201)172(56,107-220-135(192)163(47,89-29)90-30)108-221-136(193)164(48,91-31)92-32;1-4(2)5(3)6;1-3-4-5(2)6;1-3-4(2)5/h61-120H2,1-60H3;1H2,2-3H3;3H,1,4H2,2H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one?
but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one has a molecular weight of 3562.62 g/mol, XLogP of 33.54, 120 rotatable bonds, 0 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one is sourced from PubChem (CID 158902459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).