ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C16H18O3 — CID 12617807

IUPACethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)CC1c1ccccc1
InChIInChI=1S/C16H18O3/c1-3-19-16(18)15-13(9-11(2)10-14(15)17)12-7-5-4-6-8-12/h4-8,10,13,15H,3,9H2,1-2H3
InChIKeyPHSJXXBXPDTQJW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.87
Rot. Bonds3

About ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 12617807) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID12617807
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)CC1c1ccccc1
InChIInChI=1S/C16H18O3/c1-3-19-16(18)15-13(9-11(2)10-14(15)17)12-7-5-4-6-8-12/h4-8,10,13,15H,3,9H2,1-2H3
InChIKeyPHSJXXBXPDTQJW-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 12617807) is ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(C)CC1c1ccccc1.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is PHSJXXBXPDTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-19-16(18)15-13(9-11(2)10-14(15)17)12-7-5-4-6-8-12/h4-8,10,13,15H,3,9H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12617807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).