phenacyl cyclohex-2-ene-1-carboxylate

C15H16O3 — CID 2883093

IUPACphenacyl cyclohex-2-ene-1-carboxylate
SMILESO=C(COC(=O)C1C=CCCC1)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyCORMBNGUTGWCOF-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.77
Rot. Bonds4

About phenacyl cyclohex-2-ene-1-carboxylate

phenacyl cyclohex-2-ene-1-carboxylate (PubChem CID 2883093) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is phenacyl cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namephenacyl cyclohex-2-ene-1-carboxylate
PubChem CID2883093
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namephenacyl cyclohex-2-ene-1-carboxylate
SMILESO=C(COC(=O)C1C=CCCC1)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyCORMBNGUTGWCOF-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohex-2-en-1-ylprop-1-enylbenzene
CID 123727649
phenacyl 3-phenylcyclobutane-1-carboxylate
CID 86198036
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
N-benzylcyclohex-2-ene-1-carboxamide
CID 134888481
[2-(4-benzamidophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 7489555
6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 99719810
CID 173230696
CID 173230696
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
2-phenacyloxy-1-phenylethanone
CID 12781821
di(cyclohex-2-en-1-yl)methanone
CID 12625750

Frequently Asked Questions

What is the IUPAC name of phenacyl cyclohex-2-ene-1-carboxylate?
The IUPAC name of phenacyl cyclohex-2-ene-1-carboxylate (CID 2883093) is phenacyl cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for phenacyl cyclohex-2-ene-1-carboxylate?
The canonical SMILES for phenacyl cyclohex-2-ene-1-carboxylate is O=C(COC(=O)C1C=CCCC1)c1ccccc1.
What is the InChIKey of phenacyl cyclohex-2-ene-1-carboxylate?
The InChIKey is CORMBNGUTGWCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2.
What are the key properties of phenacyl cyclohex-2-ene-1-carboxylate?
phenacyl cyclohex-2-ene-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 2883093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).