(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid

C32H60O3 — CID 162892808

IUPAC(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
SMILESCCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O
InChIInChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-FLDQDSGZSA-N
MW492.83 g/mol
LogP10.17
Rot. Bonds27

About (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid

(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid (PubChem CID 162892808) has the molecular formula C32H60O3 and a molecular weight of 492.83 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
PubChem CID162892808
Molecular FormulaC32H60O3
Molecular Weight492.83 g/mol
Exact Mass492.45
IUPAC Name(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
SMILESCCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O
InChIInChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-FLDQDSGZSA-N
XLogP10.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid (CID 162892808) is (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid is CCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The InChIKey is NDUUSTFBIHIKBB-FLDQDSGZSA-N. The full InChI is InChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid has a molecular weight of 492.83 g/mol, XLogP of 10.17, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid is sourced from PubChem (CID 162892808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).