benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate

C15H16O3 — CID 67475982

IUPACbenzyl 2-cyclohex-3-en-1-yl-2-oxoacetate
SMILESO=C(OCc1ccccc1)C(=O)C1CC=CCC1
InChIInChI=1S/C15H16O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2
InChIKeyJNWFSICRDNBAHU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.66
Rot. Bonds4

About benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate

benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate (PubChem CID 67475982) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-cyclohex-3-en-1-yl-2-oxoacetate
PubChem CID67475982
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namebenzyl 2-cyclohex-3-en-1-yl-2-oxoacetate
SMILESO=C(OCc1ccccc1)C(=O)C1CC=CCC1
InChIInChI=1S/C15H16O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2
InChIKeyJNWFSICRDNBAHU-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N'-(2-phenylacetyl)cyclohex-3-ene-1-carbohydrazide
CID 766579
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
N-(3-aminopropyl)-N-benzylcyclohex-3-ene-1-carboxamide
CID 107365878
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
N-benzyl-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
CID 112791258
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate?
The IUPAC name of benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate (CID 67475982) is benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate.
What is the SMILES notation for benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate?
The canonical SMILES for benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate is O=C(OCc1ccccc1)C(=O)C1CC=CCC1.
What is the InChIKey of benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate?
The InChIKey is JNWFSICRDNBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2.
What are the key properties of benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate?
benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate has a molecular weight of 244.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate is sourced from PubChem (CID 67475982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).