(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one

C23H40O3 — CID 10915491

IUPAC(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one
SMILESCC/C=C/CCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)20-21(24)17-18-22(23)25/h3-4,17-18,22,25-26H,2,5-16,19-20H2,1H3/b4-3+/t22-,23+/m0/s1
InChIKeyTYJQNNWWKJMQRK-KVLCTLBFSA-N
MW364.57 g/mol
LogP5.64
Rot. Bonds15

About (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one

(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one (PubChem CID 10915491) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one
PubChem CID10915491
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one
SMILESCC/C=C/CCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)20-21(24)17-18-22(23)25/h3-4,17-18,22,25-26H,2,5-16,19-20H2,1H3/b4-3+/t22-,23+/m0/s1
InChIKeyTYJQNNWWKJMQRK-KVLCTLBFSA-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 (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one (CID 10915491) is (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one is CC/C=C/CCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one?
The InChIKey is TYJQNNWWKJMQRK-KVLCTLBFSA-N. The full InChI is InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)20-21(24)17-18-22(23)25/h3-4,17-18,22,25-26H,2,5-16,19-20H2,1H3/b4-3+/t22-,23+/m0/s1.
What are the key properties of (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one?
(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-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 (4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 10915491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).