ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate

C16H19ClO2 — CID 67226513

IUPACethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C16H19ClO2/c1-4-19-15(18)14-10-16(2,3)9-13(14)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyNPWLDRNOMFJYKB-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.48
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate

ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate (PubChem CID 67226513) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
PubChem CID67226513
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Nameethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C16H19ClO2/c1-4-19-15(18)14-10-16(2,3)9-13(14)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyNPWLDRNOMFJYKB-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate (CID 67226513) is ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)CC(C)(C)C1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate?
The InChIKey is NPWLDRNOMFJYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-4-19-15(18)14-10-16(2,3)9-13(14)11-5-7-12(17)8-6-11/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate?
ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate has a molecular weight of 278.78 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate is sourced from PubChem (CID 67226513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).