2-pentadecylicosa-2,4-dienoic acid

C35H66O2 — CID 175591477

IUPAC2-pentadecylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCCC=CC=C(CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-34(35(36)37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h29,31,33H,3-28,30,32H2,1-2H3,(H,36,37)
InChIKeyFYQUNVBMABZLPO-UHFFFAOYSA-N
MW518.91 g/mol
LogP12.52
Rot. Bonds30

About 2-pentadecylicosa-2,4-dienoic acid

2-pentadecylicosa-2,4-dienoic acid (PubChem CID 175591477) has the molecular formula C35H66O2 and a molecular weight of 518.91 g/mol. Its IUPAC name is 2-pentadecylicosa-2,4-dienoic acid.

Molecular Properties

Compound Name2-pentadecylicosa-2,4-dienoic acid
PubChem CID175591477
Molecular FormulaC35H66O2
Molecular Weight518.91 g/mol
Exact Mass518.51
IUPAC Name2-pentadecylicosa-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCCC=CC=C(CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-34(35(36)37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h29,31,33H,3-28,30,32H2,1-2H3,(H,36,37)
InChIKeyFYQUNVBMABZLPO-UHFFFAOYSA-N
XLogP12.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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9-pentyltetradeca-6,8-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-pentadecylicosa-2,4-dienoic acid?
The IUPAC name of 2-pentadecylicosa-2,4-dienoic acid (CID 175591477) is 2-pentadecylicosa-2,4-dienoic acid.
What is the SMILES notation for 2-pentadecylicosa-2,4-dienoic acid?
The canonical SMILES for 2-pentadecylicosa-2,4-dienoic acid is CCCCCCCCCCCCCCCC=CC=C(CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-pentadecylicosa-2,4-dienoic acid?
The InChIKey is FYQUNVBMABZLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-34(35(36)37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h29,31,33H,3-28,30,32H2,1-2H3,(H,36,37).
What are the key properties of 2-pentadecylicosa-2,4-dienoic acid?
2-pentadecylicosa-2,4-dienoic acid has a molecular weight of 518.91 g/mol, XLogP of 12.52, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecylicosa-2,4-dienoic acid is sourced from PubChem (CID 175591477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).