2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H20O3 — CID 101099871

IUPAC2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC1=CC(=O)CCC1(C)C(=O)OCC(C)C
InChIInChI=1S/C13H20O3/c1-9(2)8-16-12(15)13(4)6-5-11(14)7-10(13)3/h7,9H,5-6,8H2,1-4H3
InChIKeyFFYJZIHVXNXAJZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 101099871) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID101099871
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC1=CC(=O)CCC1(C)C(=O)OCC(C)C
InChIInChI=1S/C13H20O3/c1-9(2)8-16-12(15)13(4)6-5-11(14)7-10(13)3/h7,9H,5-6,8H2,1-4H3
InChIKeyFFYJZIHVXNXAJZ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 101099871) is 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CC1=CC(=O)CCC1(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is FFYJZIHVXNXAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)8-16-12(15)13(4)6-5-11(14)7-10(13)3/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1,2-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101099871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).