3-octylcyclobutane-1-carboxylic acid

C13H24O2 — CID 19430953

IUPAC3-octylcyclobutane-1-carboxylic acid
SMILESCCCCCCCCC1CC(C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-11-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeySHMWNSMXWPREAZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds8

About 3-octylcyclobutane-1-carboxylic acid

3-octylcyclobutane-1-carboxylic acid (PubChem CID 19430953) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-octylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-octylcyclobutane-1-carboxylic acid
PubChem CID19430953
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-octylcyclobutane-1-carboxylic acid
SMILESCCCCCCCCC1CC(C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-11-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeySHMWNSMXWPREAZ-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-octylcyclobutane-1-carboxylic 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

3-hexylcyclohexane-1-carboxylic acid
CID 66817282
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
1-(3-butylcyclobutyl)propan-1-one
CID 118975148
methanamine;2-(3-pentylcyclobutyl)acetic acid
CID 142181191
3-hexylbicyclo[3.1.0]hexane
CID 142241638
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930

Frequently Asked Questions

What is the IUPAC name of 3-octylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-octylcyclobutane-1-carboxylic acid (CID 19430953) is 3-octylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-octylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-octylcyclobutane-1-carboxylic acid is CCCCCCCCC1CC(C(=O)O)C1.
What is the InChIKey of 3-octylcyclobutane-1-carboxylic acid?
The InChIKey is SHMWNSMXWPREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-11-9-12(10-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of 3-octylcyclobutane-1-carboxylic acid?
3-octylcyclobutane-1-carboxylic acid has a molecular weight of 212.33 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 19430953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).