(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one

C25H44O3 — CID 10938041

IUPAC(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one
SMILESCC/C=C/CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)22-23(26)19-20-24(25)27/h3-4,19-20,24,27-28H,2,5-18,21-22H2,1H3/b4-3+/t24-,25+/m0/s1
InChIKeyQOVKJPVDCVBFJX-NHHZXAIFSA-N
MW392.62 g/mol
LogP6.43
Rot. Bonds17

About (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one

(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one (PubChem CID 10938041) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one
PubChem CID10938041
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one
SMILESCC/C=C/CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)22-23(26)19-20-24(25)27/h3-4,19-20,24,27-28H,2,5-18,21-22H2,1H3/b4-3+/t24-,25+/m0/s1
InChIKeyQOVKJPVDCVBFJX-NHHZXAIFSA-N
XLogP6.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one (CID 10938041) is (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one is CC/C=C/CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one?
The InChIKey is QOVKJPVDCVBFJX-NHHZXAIFSA-N. The full InChI is InChI=1S/C25H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)22-23(26)19-20-24(25)27/h3-4,19-20,24,27-28H,2,5-18,21-22H2,1H3/b4-3+/t24-,25+/m0/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one?
(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one has a molecular weight of 392.62 g/mol, XLogP of 6.43, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10938041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).