(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

C32H62O3 — CID 163000852

IUPAC(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
SMILESCCCCCC/C=C/CCCCCCC[C@@H](O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O3/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/h13,15,30-31,33H,3-12,14,16-29H2,1-2H3,(H,34,35)/b15-13+/t30?,31-/m1/s1
InChIKeyYMVMCKYMVINFCX-KAVACELCSA-N
MW494.85 g/mol
LogP10.40
Rot. Bonds28

About (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid (PubChem CID 163000852) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
PubChem CID163000852
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
SMILESCCCCCC/C=C/CCCCCCC[C@@H](O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O3/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/h13,15,30-31,33H,3-12,14,16-29H2,1-2H3,(H,34,35)/b15-13+/t30?,31-/m1/s1
InChIKeyYMVMCKYMVINFCX-KAVACELCSA-N
XLogP10.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid?
The IUPAC name of (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid (CID 163000852) is (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid?
The canonical SMILES for (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid is CCCCCC/C=C/CCCCCCC[C@@H](O)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid?
The InChIKey is YMVMCKYMVINFCX-KAVACELCSA-N. The full InChI is InChI=1S/C32H62O3/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/h13,15,30-31,33H,3-12,14,16-29H2,1-2H3,(H,34,35)/b15-13+/t30?,31-/m1/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid?
(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid has a molecular weight of 494.85 g/mol, XLogP of 10.40, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid is sourced from PubChem (CID 163000852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).