ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate

C15H22O4 — CID 135041479

IUPACethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H22O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h4,11H,1,5-10H2,2-3H3
InChIKeyUIMCNMJWFSCGBM-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate

ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (PubChem CID 135041479) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
PubChem CID135041479
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H22O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h4,11H,1,5-10H2,2-3H3
InChIKeyUIMCNMJWFSCGBM-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.79
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

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Tricholactone
CID 146683654
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
Madolin I
CID 10848011
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702533
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702534
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636134
7-methyl-3-methylidene-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]oct-6-ene-2,5-dione
CID 162790920
[(2Z,6R,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-10,15-dienyl] acetate
CID 162892639

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (CID 135041479) is ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is C=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)C1.
What is the InChIKey of ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The InChIKey is UIMCNMJWFSCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-8-19-14-10-11(3)9-13(16)12(14)6-7-15(17)18-5-2/h4,11H,1,5-10H2,2-3H3.
What are the key properties of ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate has a molecular weight of 266.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).