6-benzoylcyclohex-3-ene-1-carboxylic acid

C14H14O3 — CID 2756602

IUPAC6-benzoylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)c1ccccc1
InChIInChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)
InChIKeyJJALHZDTTJJYCI-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.54
Rot. Bonds3

About 6-benzoylcyclohex-3-ene-1-carboxylic acid

6-benzoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2756602) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 6-benzoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzoylcyclohex-3-ene-1-carboxylic acid
PubChem CID2756602
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name6-benzoylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)c1ccccc1
InChIInChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)
InChIKeyJJALHZDTTJJYCI-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-benzoylcyclohex-3-ene-1-carboxylic acid (CID 2756602) is 6-benzoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-benzoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-benzoylcyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)c1ccccc1.
What is the InChIKey of 6-benzoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JJALHZDTTJJYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17).
What are the key properties of 6-benzoylcyclohex-3-ene-1-carboxylic acid?
6-benzoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2756602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).