ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate

C11H14O3 — CID 11830306

IUPACethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCCCC1=O
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h5,7-8H,2-4,6H2,1H3/b8-7+
InChIKeyHNWCWVVGDHKEBA-BQYQJAHWSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds3

About ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate

ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate (PubChem CID 11830306) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
PubChem CID11830306
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCCCC1=O
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h5,7-8H,2-4,6H2,1H3/b8-7+
InChIKeyHNWCWVVGDHKEBA-BQYQJAHWSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
CID 24978288
ethyl 3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 57360807
ethyl 3-(3H-inden-1-yl)prop-2-enoate
CID 54446933
ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
CID 101139515
diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
CID 102375192
ethyl 3-(3,6-dihydro-2H-pyran-5-yl)prop-2-enoate
CID 54216682
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-[(6-oxocyclohexen-1-yl)methylsulfanyl]acetate
CID 125484028
ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
CID 170181231
ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
CID 10487745
ethyl 3-(2,3,4,5-tetrahydropyridin-6-yl)prop-2-enoate
CID 71376099
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate (CID 11830306) is ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CCCCC1=O.
What is the InChIKey of ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate?
The InChIKey is HNWCWVVGDHKEBA-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h5,7-8H,2-4,6H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate?
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate has a molecular weight of 194.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 11830306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).