methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate

C13H18O3 — CID 24858886

IUPACmethyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(CC=C(C)C)C=CCCC1=O
InChIInChI=1S/C13H18O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8H,4,6,9H2,1-3H3
InChIKeyQIFUQHPBAHOUAN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds3

About methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate

methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 24858886) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID24858886
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(CC=C(C)C)C=CCCC1=O
InChIInChI=1S/C13H18O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8H,4,6,9H2,1-3H3
InChIKeyQIFUQHPBAHOUAN-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
methyl (1S,5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 15226282
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
Methyl-1-butylcyclohexa-2,5-diene-1-carboxylate
CID 13673999
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Methyl 1-(3-oxobutyl)cyclohexa-2,5-diene-1-carboxylate
CID 85648478
Methylcyclohexenedicarboxylic anhydride
CID 87106585
6,6-Dimethyl-2-carbomethoxycyclohex-4-enone
CID 129845251

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate (CID 24858886) is methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1(CC=C(C)C)C=CCCC1=O.
What is the InChIKey of methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is QIFUQHPBAHOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)7-9-13(12(15)16-3)8-5-4-6-11(13)14/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate?
methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 24858886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).