methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate

C13H20O3 — CID 538897

IUPACmethyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C1C(C)(C)CCCC(C)=O
InChIInChI=1S/C13H20O3/c1-9(14)6-5-7-13(2,3)11-8-10(11)12(15)16-4/h8,10H,5-7H2,1-4H3
InChIKeyAUIWEEDUQVRXPJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate

methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate (PubChem CID 538897) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate
PubChem CID538897
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1C=C1C(C)(C)CCCC(C)=O
InChIInChI=1S/C13H20O3/c1-9(14)6-5-7-13(2,3)11-8-10(11)12(15)16-4/h8,10H,5-7H2,1-4H3
InChIKeyAUIWEEDUQVRXPJ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
methyl (1R,4E,8S)-5-methyl-9-oxo-8-prop-1-en-2-ylcyclodec-4-ene-1-carboxylate
CID 155558006
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
methyl (1S,5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 15226282
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553
methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
CID 10035532

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate?
The IUPAC name of methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate (CID 538897) is methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate is COC(=O)C1C=C1C(C)(C)CCCC(C)=O.
What is the InChIKey of methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate?
The InChIKey is AUIWEEDUQVRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)6-5-7-13(2,3)11-8-10(11)12(15)16-4/h8,10H,5-7H2,1-4H3.
What are the key properties of methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate?
methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-6-oxoheptan-2-yl)cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 538897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).