(3-oxocyclohexen-1-yl) 2-methylpropanoate

C10H14O3 — CID 15192810

IUPAC(3-oxocyclohexen-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C10H14O3/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6-7H,3-5H2,1-2H3
InChIKeyMLGWSWNDNKNULL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.82
Rot. Bonds2

About (3-oxocyclohexen-1-yl) 2-methylpropanoate

(3-oxocyclohexen-1-yl) 2-methylpropanoate (PubChem CID 15192810) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-methylpropanoate
PubChem CID15192810
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3-oxocyclohexen-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C10H14O3/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6-7H,3-5H2,1-2H3
InChIKeyMLGWSWNDNKNULL-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-methylpropanoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-methylpropanoate (CID 15192810) is (3-oxocyclohexen-1-yl) 2-methylpropanoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-methylpropanoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-methylpropanoate is CC(C)C(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-methylpropanoate?
The InChIKey is MLGWSWNDNKNULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-methylpropanoate?
(3-oxocyclohexen-1-yl) 2-methylpropanoate has a molecular weight of 182.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-methylpropanoate is sourced from PubChem (CID 15192810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).