ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate

C14H22O4 — CID 63893049

IUPACethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCC1CC=CCC1C
InChIInChI=1S/C14H22O4/c1-3-18-14(16)8-13(15)10-17-9-12-7-5-4-6-11(12)2/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyONEJCWIOMXTJGY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate

ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate (PubChem CID 63893049) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate
PubChem CID63893049
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCC1CC=CCC1C
InChIInChI=1S/C14H22O4/c1-3-18-14(16)8-13(15)10-17-9-12-7-5-4-6-11(12)2/h4-5,11-12H,3,6-10H2,1-2H3
InChIKeyONEJCWIOMXTJGY-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methylcyclohex-3-en-1-yl)methoxy]pentan-2-one
CID 62044489
ethyl 2-methyl-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propanoate
CID 115002709
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
CID 13457217
1-(4-ethylphenyl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
CID 62028926
N-(2-cyanoethyl)-N-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetamide
CID 43289810
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
CID 62030051
ethyl 3-cyclohex-3-en-1-yl-3-oxopropanoate
CID 102362689
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
CID 18172568
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethane;ethyl 2-(5-methylcyclopent-2-en-1-yl)acetate
CID 142858342
5-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]-1,2-oxazole-3-carbohydrazide
CID 63574753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate (CID 63893049) is ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate is CCOC(=O)CC(=O)COCC1CC=CCC1C.
What is the InChIKey of ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate?
The InChIKey is ONEJCWIOMXTJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-18-14(16)8-13(15)10-17-9-12-7-5-4-6-11(12)2/h4-5,11-12H,3,6-10H2,1-2H3.
What are the key properties of ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate?
ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate is sourced from PubChem (CID 63893049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).