hexanoic acid

C6H12O2 — CID 8892

IUPAChexanoic acid
SMILESCCCCCC(=O)O
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyFUZZWVXGSFPDMH-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.65
Rot. Bonds4

About hexanoic acid

hexanoic acid (PubChem CID 8892) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is hexanoic acid.

Molecular Properties

Compound Namehexanoic acid
PubChem CID8892
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namehexanoic acid
SMILESCCCCCC(=O)O
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyFUZZWVXGSFPDMH-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Adipic Acid
CID 196
Pentanoic Acid
CID 7991
Heptanoic Acid
CID 8094
Pimelic Acid
CID 385
2-Methylhexanoic Acid
CID 20653
(+-)-4-Methylhexanoic acid
CID 15271
4-Acetylbutyric acid
CID 18407
5-Methylhexanoic acid
CID 12344
3-Methylhexanoic acid
CID 95315
2-Oxohexanoic Acid
CID 159664
6-Hydroxyhexanoic Acid
CID 14490
Hexanoate
CID 4398339

Frequently Asked Questions

What is the IUPAC name of hexanoic acid?
The IUPAC name of hexanoic acid (CID 8892) is hexanoic acid.
What is the SMILES notation for hexanoic acid?
The canonical SMILES for hexanoic acid is CCCCCC(=O)O.
What is the InChIKey of hexanoic acid?
The InChIKey is FUZZWVXGSFPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid?
hexanoic acid has a molecular weight of 116.16 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid is sourced from PubChem (CID 8892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).