(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one

C23H40O3 — CID 10021708

IUPAC(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one
SMILESCCCCCC/C=C\CCCCCCCCC[C@]1(O)C=CC(=O)[C@@H](O)C1
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h7-8,17,19,22,25-26H,2-6,9-16,18,20H2,1H3/b8-7-/t22-,23-/m0/s1
InChIKeyQGMORWLDWJPVQC-CHXUTICSSA-N
MW364.57 g/mol
LogP5.64
Rot. Bonds15

About (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one

(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one (PubChem CID 10021708) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one
PubChem CID10021708
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one
SMILESCCCCCC/C=C\CCCCCCCCC[C@]1(O)C=CC(=O)[C@@H](O)C1
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h7-8,17,19,22,25-26H,2-6,9-16,18,20H2,1H3/b8-7-/t22-,23-/m0/s1
InChIKeyQGMORWLDWJPVQC-CHXUTICSSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.64
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 (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one (CID 10021708) is (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one is CCCCCC/C=C\CCCCCCCCC[C@]1(O)C=CC(=O)[C@@H](O)C1.
What is the InChIKey of (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one?
The InChIKey is QGMORWLDWJPVQC-CHXUTICSSA-N. The full InChI is InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h7-8,17,19,22,25-26H,2-6,9-16,18,20H2,1H3/b8-7-/t22-,23-/m0/s1.
What are the key properties of (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one?
(4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one has a molecular weight of 364.57 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[(Z)-heptadec-10-enyl]-4,6-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 10021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).