2-hexylpentacosanoic acid

C31H62O2 — CID 158257677

IUPAC2-hexylpentacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)O
InChIInChI=1S/C31H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-30(31(32)33)28-26-8-6-4-2/h30H,3-29H2,1-2H3,(H,32,33)
InChIKeyGHMFNNXCRPJOJU-UHFFFAOYSA-N
MW466.84 g/mol
LogP11.26
Rot. Bonds28

About 2-hexylpentacosanoic acid

2-hexylpentacosanoic acid (PubChem CID 158257677) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-hexylpentacosanoic acid.

Molecular Properties

Compound Name2-hexylpentacosanoic acid
PubChem CID158257677
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name2-hexylpentacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)O
InChIInChI=1S/C31H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-30(31(32)33)28-26-8-6-4-2/h30H,3-29H2,1-2H3,(H,32,33)
InChIKeyGHMFNNXCRPJOJU-UHFFFAOYSA-N
XLogP11.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-hexylpentacosanoic acid?
The IUPAC name of 2-hexylpentacosanoic acid (CID 158257677) is 2-hexylpentacosanoic acid.
What is the SMILES notation for 2-hexylpentacosanoic acid?
The canonical SMILES for 2-hexylpentacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)O.
What is the InChIKey of 2-hexylpentacosanoic acid?
The InChIKey is GHMFNNXCRPJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-30(31(32)33)28-26-8-6-4-2/h30H,3-29H2,1-2H3,(H,32,33).
What are the key properties of 2-hexylpentacosanoic acid?
2-hexylpentacosanoic acid has a molecular weight of 466.84 g/mol, XLogP of 11.26, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylpentacosanoic acid is sourced from PubChem (CID 158257677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).