5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate

C25H48O3 — CID 54483460

IUPAC5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCC(C)C
InChIInChI=1S/C25H48O3/c1-4-5-6-13-19-24(26)20-14-11-9-7-8-10-12-15-21-25(27)28-22-17-16-18-23(2)3/h11,14,23-24,26H,4-10,12-13,15-22H2,1-3H3/t24-/m1/s1
InChIKeyXQQQMMMNIMHGQG-XMMPIXPASA-N
MW396.66 g/mol
LogP7.36
Rot. Bonds20

About 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate

5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 54483460) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
PubChem CID54483460
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCC(C)C
InChIInChI=1S/C25H48O3/c1-4-5-6-13-19-24(26)20-14-11-9-7-8-10-12-15-21-25(27)28-22-17-16-18-23(2)3/h11,14,23-24,26H,4-10,12-13,15-22H2,1-3H3/t24-/m1/s1
InChIKeyXQQQMMMNIMHGQG-XMMPIXPASA-N
XLogP7.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.36
H-Bond Donors ≤ 51
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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Related Compounds

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate (CID 54483460) is 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCC(C)C.
What is the InChIKey of 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XQQQMMMNIMHGQG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H48O3/c1-4-5-6-13-19-24(26)20-14-11-9-7-8-10-12-15-21-25(27)28-22-17-16-18-23(2)3/h11,14,23-24,26H,4-10,12-13,15-22H2,1-3H3/t24-/m1/s1.
What are the key properties of 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate?
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 396.66 g/mol, XLogP of 7.36, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 54483460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).