3-(cycloocten-1-yl)butanoic acid

C12H20O2 — CID 154246117

IUPAC3-(cycloocten-1-yl)butanoic acid
SMILESCC(CC(=O)O)C1=CCCCCCC1
InChIInChI=1S/C12H20O2/c1-10(9-12(13)14)11-7-5-3-2-4-6-8-11/h7,10H,2-6,8-9H2,1H3,(H,13,14)
InChIKeyUGXIRVLYSBISND-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.38
Rot. Bonds3

About 3-(cycloocten-1-yl)butanoic acid

3-(cycloocten-1-yl)butanoic acid (PubChem CID 154246117) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(cycloocten-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(cycloocten-1-yl)butanoic acid
PubChem CID154246117
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-(cycloocten-1-yl)butanoic acid
SMILESCC(CC(=O)O)C1=CCCCCCC1
InChIInChI=1S/C12H20O2/c1-10(9-12(13)14)11-7-5-3-2-4-6-8-11/h7,10H,2-6,8-9H2,1H3,(H,13,14)
InChIKeyUGXIRVLYSBISND-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 154411669
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 126444702
3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
CID 131916982
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
N-[(1R)-1-(cyclohexen-1-yl)-3-methyl-2-oxobutyl]-2-methylpropanamide
CID 176576543
(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one
CID 101440483
1-(cyclohexen-1-yl)ethane-1,2-diol
CID 10964616
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
1-(cyclohexen-1-yl)ethyl methyl carbonate
CID 102371125

Frequently Asked Questions

What is the IUPAC name of 3-(cycloocten-1-yl)butanoic acid?
The IUPAC name of 3-(cycloocten-1-yl)butanoic acid (CID 154246117) is 3-(cycloocten-1-yl)butanoic acid.
What is the SMILES notation for 3-(cycloocten-1-yl)butanoic acid?
The canonical SMILES for 3-(cycloocten-1-yl)butanoic acid is CC(CC(=O)O)C1=CCCCCCC1.
What is the InChIKey of 3-(cycloocten-1-yl)butanoic acid?
The InChIKey is UGXIRVLYSBISND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(9-12(13)14)11-7-5-3-2-4-6-8-11/h7,10H,2-6,8-9H2,1H3,(H,13,14).
What are the key properties of 3-(cycloocten-1-yl)butanoic acid?
3-(cycloocten-1-yl)butanoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloocten-1-yl)butanoic acid is sourced from PubChem (CID 154246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).