2-dodecyloctacosanoic acid

C40H80O2 — CID 90897371

IUPAC2-dodecyloctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,41,42)
InChIKeyOLBIXJGQXREHQQ-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.77
Rot. Bonds37

About 2-dodecyloctacosanoic acid

2-dodecyloctacosanoic acid (PubChem CID 90897371) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is 2-dodecyloctacosanoic acid.

Molecular Properties

Compound Name2-dodecyloctacosanoic acid
PubChem CID90897371
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Name2-dodecyloctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,41,42)
InChIKeyOLBIXJGQXREHQQ-UHFFFAOYSA-N
XLogP14.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-dodecyloctacosanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
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-dodecyloctacosanoic acid?
The IUPAC name of 2-dodecyloctacosanoic acid (CID 90897371) is 2-dodecyloctacosanoic acid.
What is the SMILES notation for 2-dodecyloctacosanoic acid?
The canonical SMILES for 2-dodecyloctacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyloctacosanoic acid?
The InChIKey is OLBIXJGQXREHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-39(40(41)42)37-35-33-31-29-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,41,42).
What are the key properties of 2-dodecyloctacosanoic acid?
2-dodecyloctacosanoic acid has a molecular weight of 593.08 g/mol, XLogP of 14.77, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyloctacosanoic acid is sourced from PubChem (CID 90897371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).