6-benzylcyclohex-3-ene-1-carboxylate

C14H15O2- — CID 78425420

IUPAC6-benzylcyclohex-3-ene-1-carboxylate
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)/p-1
InChIKeySLIBOSUXKGDWRP-UHFFFAOYSA-M
MW215.27 g/mol
LogP1.56
Rot. Bonds3

About 6-benzylcyclohex-3-ene-1-carboxylate

6-benzylcyclohex-3-ene-1-carboxylate (PubChem CID 78425420) has the molecular formula C14H15O2- and a molecular weight of 215.27 g/mol. Its IUPAC name is 6-benzylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-benzylcyclohex-3-ene-1-carboxylate
PubChem CID78425420
Molecular FormulaC14H15O2-
Molecular Weight215.27 g/mol
Exact Mass215.11
IUPAC Name6-benzylcyclohex-3-ene-1-carboxylate
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)/p-1
InChIKeySLIBOSUXKGDWRP-UHFFFAOYSA-M
XLogP1.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-benzylcyclohex-3-ene-1-carboxylic acid
CID 2828518
(1R,6S)-6-[benzyl(phenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6969329
(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 6946030
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
2-(2-benzylcyclopropyl)-2-oxoacetamide
CID 57160857
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767

Frequently Asked Questions

What is the IUPAC name of 6-benzylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-benzylcyclohex-3-ene-1-carboxylate (CID 78425420) is 6-benzylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-benzylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-benzylcyclohex-3-ene-1-carboxylate is O=C([O-])C1CC=CCC1Cc1ccccc1.
What is the InChIKey of 6-benzylcyclohex-3-ene-1-carboxylate?
The InChIKey is SLIBOSUXKGDWRP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-benzylcyclohex-3-ene-1-carboxylate?
6-benzylcyclohex-3-ene-1-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 78425420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).