ethyl 3-(3-oxocyclohexen-1-yl)propanoate

C11H16O3 — CID 13265460

IUPACethyl 3-(3-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=CC(=O)CCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h8H,2-7H2,1H3
InChIKeyHKBKYJJEFCDSPE-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds4

About ethyl 3-(3-oxocyclohexen-1-yl)propanoate

ethyl 3-(3-oxocyclohexen-1-yl)propanoate (PubChem CID 13265460) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-(3-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxocyclohexen-1-yl)propanoate
PubChem CID13265460
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 3-(3-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=CC(=O)CCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h8H,2-7H2,1H3
InChIKeyHKBKYJJEFCDSPE-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxocyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(3-oxocyclohexen-1-yl)propanoate (CID 13265460) is ethyl 3-(3-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3-oxocyclohexen-1-yl)propanoate is CCOC(=O)CCC1=CC(=O)CCC1.
What is the InChIKey of ethyl 3-(3-oxocyclohexen-1-yl)propanoate?
The InChIKey is HKBKYJJEFCDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h8H,2-7H2,1H3.
What are the key properties of ethyl 3-(3-oxocyclohexen-1-yl)propanoate?
ethyl 3-(3-oxocyclohexen-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 13265460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).