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

C16H24O4 — CID 135024546

IUPACethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H24O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h5H,1,6-11H2,2-4H3
InChIKeyBZXOISULUXIVQS-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.18
Rot. Bonds7

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

ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (PubChem CID 135024546) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
PubChem CID135024546
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
SMILESC=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H24O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h5H,1,6-11H2,2-4H3
InChIKeyBZXOISULUXIVQS-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.18
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-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Chapecoderin A
CID 10246301
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
4-[3-oxo-3-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 163080773
5-Methyl-7-(2,6-dimethyl-6-ethoxycarbonyl-3-oxo-1-cyclohexyl)-2,4,6-heptatrienoic acid
CID 6438995
(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
CID 5358766
Dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 134878011
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
CID 21674994
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl undec-10-enoate
CID 129753911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate (CID 135024546) is ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is C=CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
The InChIKey is BZXOISULUXIVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h5H,1,6-11H2,2-4H3.
What are the key properties of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate?
ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate has a molecular weight of 280.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135024546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).