2-(4-hydroxybutyl)octadecanoic acid

C22H44O3 — CID 88766543

IUPAC2-(4-hydroxybutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCO)C(=O)O
InChIInChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(22(24)25)19-16-17-20-23/h21,23H,2-20H2,1H3,(H,24,25)
InChIKeyOMCXJGIWBLHSMB-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.72
Rot. Bonds20

About 2-(4-hydroxybutyl)octadecanoic acid

2-(4-hydroxybutyl)octadecanoic acid (PubChem CID 88766543) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)octadecanoic acid.

Molecular Properties

Compound Name2-(4-hydroxybutyl)octadecanoic acid
PubChem CID88766543
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name2-(4-hydroxybutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCO)C(=O)O
InChIInChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(22(24)25)19-16-17-20-23/h21,23H,2-20H2,1H3,(H,24,25)
InChIKeyOMCXJGIWBLHSMB-UHFFFAOYSA-N
XLogP6.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.72
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-hydroxydecyl)icosanoic acid
CID 87534717
2-(2-hydroxyethyl)tetradecanoic acid
CID 54117326
2-(2-hydroxyethyl)octadecanoic acid
CID 19915552
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyldotriacontanoic acid
CID 90853745
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)octadecanoic acid?
The IUPAC name of 2-(4-hydroxybutyl)octadecanoic acid (CID 88766543) is 2-(4-hydroxybutyl)octadecanoic acid.
What is the SMILES notation for 2-(4-hydroxybutyl)octadecanoic acid?
The canonical SMILES for 2-(4-hydroxybutyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(CCCCO)C(=O)O.
What is the InChIKey of 2-(4-hydroxybutyl)octadecanoic acid?
The InChIKey is OMCXJGIWBLHSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(22(24)25)19-16-17-20-23/h21,23H,2-20H2,1H3,(H,24,25).
What are the key properties of 2-(4-hydroxybutyl)octadecanoic acid?
2-(4-hydroxybutyl)octadecanoic acid has a molecular weight of 356.59 g/mol, XLogP of 6.72, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)octadecanoic acid is sourced from PubChem (CID 88766543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).