2-(3,3-dihydroxypropyl)hexanoic acid

C9H18O4 — CID 175177467

IUPAC2-(3,3-dihydroxypropyl)hexanoic acid
SMILESCCCCC(CCC(O)O)C(=O)O
InChIInChI=1S/C9H18O4/c1-2-3-4-7(9(12)13)5-6-8(10)11/h7-8,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyJOYFSZYUKUAXJK-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.97
Rot. Bonds7

About 2-(3,3-dihydroxypropyl)hexanoic acid

2-(3,3-dihydroxypropyl)hexanoic acid (PubChem CID 175177467) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(3,3-dihydroxypropyl)hexanoic acid.

Molecular Properties

Compound Name2-(3,3-dihydroxypropyl)hexanoic acid
PubChem CID175177467
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-(3,3-dihydroxypropyl)hexanoic acid
SMILESCCCCC(CCC(O)O)C(=O)O
InChIInChI=1S/C9H18O4/c1-2-3-4-7(9(12)13)5-6-8(10)11/h7-8,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyJOYFSZYUKUAXJK-UHFFFAOYSA-N
XLogP0.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3,3-dihydroxypropyl)hexanoic 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

CID 87702087
CID 87702087
azane;2,7-dibutyloctanedioic acid
CID 174821009
λ2-stannane;2-propylhexanoic acid
CID 174232814
phosphane;2-propylhexanoic acid
CID 87429538
(2S)-2-butyldecanoic acid
CID 98176194
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyloctacosanoic acid
CID 90897371
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dihydroxypropyl)hexanoic acid?
The IUPAC name of 2-(3,3-dihydroxypropyl)hexanoic acid (CID 175177467) is 2-(3,3-dihydroxypropyl)hexanoic acid.
What is the SMILES notation for 2-(3,3-dihydroxypropyl)hexanoic acid?
The canonical SMILES for 2-(3,3-dihydroxypropyl)hexanoic acid is CCCCC(CCC(O)O)C(=O)O.
What is the InChIKey of 2-(3,3-dihydroxypropyl)hexanoic acid?
The InChIKey is JOYFSZYUKUAXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-3-4-7(9(12)13)5-6-8(10)11/h7-8,10-11H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(3,3-dihydroxypropyl)hexanoic acid?
2-(3,3-dihydroxypropyl)hexanoic acid has a molecular weight of 190.24 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dihydroxypropyl)hexanoic acid is sourced from PubChem (CID 175177467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).