(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid

C32H60O3 — CID 163193423

IUPAC(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
SMILESCCCCCC/C=C/CCCCCCC[C@H](O)C(CCCCCC/C=C/CCCCCC)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)/b15-13+,16-14+/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-ZKLZYDDBSA-N
MW492.83 g/mol
LogP10.17
Rot. Bonds27

About (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid

(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid (PubChem CID 163193423) has the molecular formula C32H60O3 and a molecular weight of 492.83 g/mol. Its IUPAC name is (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid.

Molecular Properties

Compound Name(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
PubChem CID163193423
Molecular FormulaC32H60O3
Molecular Weight492.83 g/mol
Exact Mass492.45
IUPAC Name(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
SMILESCCCCCC/C=C/CCCCCCC[C@H](O)C(CCCCCC/C=C/CCCCCC)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)/b15-13+,16-14+/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-ZKLZYDDBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid?
The IUPAC name of (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid (CID 163193423) is (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid.
What is the SMILES notation for (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid?
The canonical SMILES for (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid is CCCCCC/C=C/CCCCCCC[C@H](O)C(CCCCCC/C=C/CCCCCC)C(=O)O.
What is the InChIKey of (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid?
The InChIKey is NDUUSTFBIHIKBB-ZKLZYDDBSA-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)/b15-13+,16-14+/t30?,31-/m0/s1.
What are the key properties of (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid?
(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-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 (E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid is sourced from PubChem (CID 163193423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).