methyl 6-methyl-4-oxocyclohexene-1-carboxylate

C9H12O3 — CID 12563065

IUPACmethyl 6-methyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(=O)CC1C
InChIInChI=1S/C9H12O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h4,6H,3,5H2,1-2H3
InChIKeyOETRQPLDGJSUSO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About methyl 6-methyl-4-oxocyclohexene-1-carboxylate

methyl 6-methyl-4-oxocyclohexene-1-carboxylate (PubChem CID 12563065) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 6-methyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-oxocyclohexene-1-carboxylate
PubChem CID12563065
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 6-methyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(=O)CC1C
InChIInChI=1S/C9H12O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h4,6H,3,5H2,1-2H3
InChIKeyOETRQPLDGJSUSO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
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Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
(5E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-diene-4,11-dione
CID 155547395
methyl 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
CID 44562751
Methyl 2-[2-(2,2-dimethoxyethylidene)-3-oxocyclopentyl]acetate
CID 73018274
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 6-methyl-4-oxocyclohexene-1-carboxylate (CID 12563065) is methyl 6-methyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-4-oxocyclohexene-1-carboxylate is COC(=O)C1=CCC(=O)CC1C.
What is the InChIKey of methyl 6-methyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is OETRQPLDGJSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 6-methyl-4-oxocyclohexene-1-carboxylate?
methyl 6-methyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 12563065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).