ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate

C14H20O4 — CID 135041787

IUPACethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H20O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h3H,1,4-10H2,2H3
InChIKeyZUEWKSSMCUWJNT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate

ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (PubChem CID 135041787) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
PubChem CID135041787
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H20O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h3H,1,4-10H2,2H3
InChIKeyZUEWKSSMCUWJNT-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,5-dioxo-7,8-dihydro-6H-chromen-4-yl)acetate
CID 364135
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
1-Cyclohexene-1-propanoic acid, 6-oxo-, ethyl ester
CID 10987178
Ethyl 2-prop-2-enylcyclohexene-1-carboxylate
CID 15667922
(5S)-5-Methyl-3-(3-oxooctyl)furan-2(5H)-one
CID 71353666
Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
Ethyl 5-oxocycloheptene-1-carboxylate
CID 85881647
Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-(2-methoxy-5-oxocyclopenten-1-yl)propanoate
CID 121223766
Ethyl 2-prop-2-enoxycyclohexene-1-carboxylate
CID 134840459
ethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
CID 134859133

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (CID 135041787) is ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is C=CCOC1=C(CCC(=O)OCC)C(=O)CCC1.
What is the InChIKey of ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The InChIKey is ZUEWKSSMCUWJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h3H,1,4-10H2,2H3.
What are the key properties of ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).