ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate

C24H36O6 — CID 145011369

IUPACethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(C)(O)/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OCC
InChIInChI=1S/C24H36O6/c1-4-6-12-18-24(3,27)19-13-10-8-7-9-11-15-20-21(30-23(26)29-20)16-14-17-22(25)28-5-2/h7-11,13,15,19-21,27H,4-6,12,14,16-18H2,1-3H3/b9-7+,10-8-,15-11+,19-13+
InChIKeyLCMYCCUZZWFIMZ-LDQCHXKOSA-N
MW420.55 g/mol
LogP5.18
Rot. Bonds14

About ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate

ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate (PubChem CID 145011369) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate
PubChem CID145011369
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Nameethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(C)(O)/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OCC
InChIInChI=1S/C24H36O6/c1-4-6-12-18-24(3,27)19-13-10-8-7-9-11-15-20-21(30-23(26)29-20)16-14-17-22(25)28-5-2/h7-11,13,15,19-21,27H,4-6,12,14,16-18H2,1-3H3/b9-7+,10-8-,15-11+,19-13+
InChIKeyLCMYCCUZZWFIMZ-LDQCHXKOSA-N
XLogP5.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70601405
methyl (6E,8Z,10E,12E,15R)-5,15-dihydroxy-5-methylicosa-6,8,10,12-tetraenoate
CID 134358331
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
CID 87572227
CID 87572227
ethyl hexanoate;titanium
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ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate (CID 145011369) is ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate is CCCCCC(C)(O)/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OCC.
What is the InChIKey of ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate?
The InChIKey is LCMYCCUZZWFIMZ-LDQCHXKOSA-N. The full InChI is InChI=1S/C24H36O6/c1-4-6-12-18-24(3,27)19-13-10-8-7-9-11-15-20-21(30-23(26)29-20)16-14-17-22(25)28-5-2/h7-11,13,15,19-21,27H,4-6,12,14,16-18H2,1-3H3/b9-7+,10-8-,15-11+,19-13+.
What are the key properties of ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate?
ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate has a molecular weight of 420.55 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 145011369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).