ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate

C16H19ClO4 — CID 54106464

IUPACethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClO4/c1-2-20-16(19)10-11-3-8-14(18)15(9-11)21-13-6-4-12(17)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyNECDXIMDUJJBDS-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate

ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate (PubChem CID 54106464) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate
PubChem CID54106464
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Nameethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClO4/c1-2-20-16(19)10-11-3-8-14(18)15(9-11)21-13-6-4-12(17)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyNECDXIMDUJJBDS-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate (CID 54106464) is ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate is CCOC(=O)CC1CCC(=O)C(Oc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate?
The InChIKey is NECDXIMDUJJBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-2-20-16(19)10-11-3-8-14(18)15(9-11)21-13-6-4-12(17)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate?
ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate has a molecular weight of 310.78 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenoxy)-4-oxocyclohexyl]acetate is sourced from PubChem (CID 54106464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).