2-dodecyl-14-hydroxyicosanoic acid

C32H64O3 — CID 87612369

IUPAC2-dodecyl-14-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C32H64O3/c1-3-5-7-9-10-11-13-16-19-22-26-30(32(34)35)27-23-20-17-14-12-15-18-21-25-29-31(33)28-24-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)
InChIKeyAGZVPSYTSBAGDP-UHFFFAOYSA-N
MW496.86 g/mol
LogP10.62
Rot. Bonds29

About 2-dodecyl-14-hydroxyicosanoic acid

2-dodecyl-14-hydroxyicosanoic acid (PubChem CID 87612369) has the molecular formula C32H64O3 and a molecular weight of 496.86 g/mol. Its IUPAC name is 2-dodecyl-14-hydroxyicosanoic acid.

Molecular Properties

Compound Name2-dodecyl-14-hydroxyicosanoic acid
PubChem CID87612369
Molecular FormulaC32H64O3
Molecular Weight496.86 g/mol
Exact Mass496.49
IUPAC Name2-dodecyl-14-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C32H64O3/c1-3-5-7-9-10-11-13-16-19-22-26-30(32(34)35)27-23-20-17-14-12-15-18-21-25-29-31(33)28-24-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)
InChIKeyAGZVPSYTSBAGDP-UHFFFAOYSA-N
XLogP10.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
5-hydroxy-2-octylundecanoic acid
CID 57125761
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
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
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-14-hydroxyicosanoic acid?
The IUPAC name of 2-dodecyl-14-hydroxyicosanoic acid (CID 87612369) is 2-dodecyl-14-hydroxyicosanoic acid.
What is the SMILES notation for 2-dodecyl-14-hydroxyicosanoic acid?
The canonical SMILES for 2-dodecyl-14-hydroxyicosanoic acid is CCCCCCCCCCCCC(CCCCCCCCCCCC(O)CCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyl-14-hydroxyicosanoic acid?
The InChIKey is AGZVPSYTSBAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O3/c1-3-5-7-9-10-11-13-16-19-22-26-30(32(34)35)27-23-20-17-14-12-15-18-21-25-29-31(33)28-24-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35).
What are the key properties of 2-dodecyl-14-hydroxyicosanoic acid?
2-dodecyl-14-hydroxyicosanoic acid has a molecular weight of 496.86 g/mol, XLogP of 10.62, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-14-hydroxyicosanoic acid is sourced from PubChem (CID 87612369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).