cycloheptene-1-carboxylic acid

C8H12O2 — CID 12512566

IUPACcycloheptene-1-carboxylic acid
SMILESO=C(O)C1=CCCCCC1
InChIInChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h5H,1-4,6H2,(H,9,10)
InChIKeyFNFJZXAWCAEGNI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.96
Rot. Bonds1

About cycloheptene-1-carboxylic acid

cycloheptene-1-carboxylic acid (PubChem CID 12512566) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is cycloheptene-1-carboxylic acid.

Molecular Properties

Compound Namecycloheptene-1-carboxylic acid
PubChem CID12512566
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namecycloheptene-1-carboxylic acid
SMILESO=C(O)C1=CCCCCC1
InChIInChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h5H,1-4,6H2,(H,9,10)
InChIKeyFNFJZXAWCAEGNI-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cycloheptene-1-carboxylic acid?
The IUPAC name of cycloheptene-1-carboxylic acid (CID 12512566) is cycloheptene-1-carboxylic acid.
What is the SMILES notation for cycloheptene-1-carboxylic acid?
The canonical SMILES for cycloheptene-1-carboxylic acid is O=C(O)C1=CCCCCC1.
What is the InChIKey of cycloheptene-1-carboxylic acid?
The InChIKey is FNFJZXAWCAEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h5H,1-4,6H2,(H,9,10).
What are the key properties of cycloheptene-1-carboxylic acid?
cycloheptene-1-carboxylic acid has a molecular weight of 140.18 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptene-1-carboxylic acid is sourced from PubChem (CID 12512566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).