ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate

C14H20O3 — CID 146169298

IUPACethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate
SMILESC=CCC1=C(C)C(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H20O3/c1-4-7-11-10(3)12(14(16)17-5-2)8-6-9-13(11)15/h4,12H,1,5-9H2,2-3H3
InChIKeyOGILRIBBFMZFGC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate

ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate (PubChem CID 146169298) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate
PubChem CID146169298
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate
SMILESC=CCC1=C(C)C(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H20O3/c1-4-7-11-10(3)12(14(16)17-5-2)8-6-9-13(11)15/h4,12H,1,5-9H2,2-3H3
InChIKeyOGILRIBBFMZFGC-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
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Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate (CID 146169298) is ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate is C=CCC1=C(C)C(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate?
The InChIKey is OGILRIBBFMZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-7-11-10(3)12(14(16)17-5-2)8-6-9-13(11)15/h4,12H,1,5-9H2,2-3H3.
What are the key properties of ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate?
ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate is sourced from PubChem (CID 146169298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).