(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one

C24H40O4 — CID 162894331

IUPAC(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)C1=C(O)[C@@H](O)CCC1=O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,27-28H,2-7,10-19H2,1H3/b9-8-/t22-/m0/s1
InChIKeyWLSRMBJXDHSXHN-BVGULUMVSA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds16

About (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one

(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one (PubChem CID 162894331) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
PubChem CID162894331
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)C1=C(O)[C@@H](O)CCC1=O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,27-28H,2-7,10-19H2,1H3/b9-8-/t22-/m0/s1
InChIKeyWLSRMBJXDHSXHN-BVGULUMVSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 10670493
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
CID 162905253
4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
CID 14216465
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
CID 101147221
2,3-di(tetradecanoyl)cyclopent-2-en-1-one
CID 18545120
4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
CID 54717177
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(Z)-hexadec-9-enethioic S-acid
CID 121337660
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one (CID 162894331) is (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one is CCCCCCC/C=C\CCCCCCCCC(=O)C1=C(O)[C@@H](O)CCC1=O.
What is the InChIKey of (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one?
The InChIKey is WLSRMBJXDHSXHN-BVGULUMVSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,27-28H,2-7,10-19H2,1H3/b9-8-/t22-/m0/s1.
What are the key properties of (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one?
(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one has a molecular weight of 392.58 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162894331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).