3-ethyl-2-(hydroxymethyl)octanoic acid

C11H22O3 — CID 87114764

IUPAC3-ethyl-2-(hydroxymethyl)octanoic acid
SMILESCCCCCC(CC)C(CO)C(=O)O
InChIInChI=1S/C11H22O3/c1-3-5-6-7-9(4-2)10(8-12)11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)
InChIKeySHRYGVGMNVBXFQ-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.29
Rot. Bonds8

About 3-ethyl-2-(hydroxymethyl)octanoic acid

3-ethyl-2-(hydroxymethyl)octanoic acid (PubChem CID 87114764) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3-ethyl-2-(hydroxymethyl)octanoic acid.

Molecular Properties

Compound Name3-ethyl-2-(hydroxymethyl)octanoic acid
PubChem CID87114764
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3-ethyl-2-(hydroxymethyl)octanoic acid
SMILESCCCCCC(CC)C(CO)C(=O)O
InChIInChI=1S/C11H22O3/c1-3-5-6-7-9(4-2)10(8-12)11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)
InChIKeySHRYGVGMNVBXFQ-UHFFFAOYSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-(hydroxymethyl)octanoic 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-ethyl-3-(hydroxymethyl)nonanoic acid
CID 57216991
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
diethyl 2-octan-3-ylbutanedioate
CID 174947656
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
2-ethyl-3-hydroxyoctanoic acid
CID 22508303

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(hydroxymethyl)octanoic acid?
The IUPAC name of 3-ethyl-2-(hydroxymethyl)octanoic acid (CID 87114764) is 3-ethyl-2-(hydroxymethyl)octanoic acid.
What is the SMILES notation for 3-ethyl-2-(hydroxymethyl)octanoic acid?
The canonical SMILES for 3-ethyl-2-(hydroxymethyl)octanoic acid is CCCCCC(CC)C(CO)C(=O)O.
What is the InChIKey of 3-ethyl-2-(hydroxymethyl)octanoic acid?
The InChIKey is SHRYGVGMNVBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-5-6-7-9(4-2)10(8-12)11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-ethyl-2-(hydroxymethyl)octanoic acid?
3-ethyl-2-(hydroxymethyl)octanoic acid has a molecular weight of 202.29 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(hydroxymethyl)octanoic acid is sourced from PubChem (CID 87114764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).