6-benzylcyclohex-3-ene-1-carboxylic acid

C14H16O2 — CID 2828518

IUPAC6-benzylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,15,16)
InChIKeySLIBOSUXKGDWRP-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.90
Rot. Bonds3

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

6-benzylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2828518) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-benzylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzylcyclohex-3-ene-1-carboxylic acid
PubChem CID2828518
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name6-benzylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,15,16)
InChIKeySLIBOSUXKGDWRP-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-benzylcyclohex-3-ene-1-carboxylic acid (CID 2828518) is 6-benzylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-benzylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-benzylcyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1Cc1ccccc1.
What is the InChIKey of 6-benzylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SLIBOSUXKGDWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,15,16).
What are the key properties of 6-benzylcyclohex-3-ene-1-carboxylic acid?
6-benzylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2828518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).