propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate

C12H19NO3 — CID 72978562

IUPACpropan-2-yl 2-cyano-2-methyl-5-oxoheptanoate
SMILESCCC(=O)CCC(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H19NO3/c1-5-10(14)6-7-12(4,8-13)11(15)16-9(2)3/h9H,5-7H2,1-4H3
InChIKeyRIJSILAPKATQFW-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.23
Rot. Bonds6

About propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate

propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate (PubChem CID 72978562) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-methyl-5-oxoheptanoate
PubChem CID72978562
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namepropan-2-yl 2-cyano-2-methyl-5-oxoheptanoate
SMILESCCC(=O)CCC(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H19NO3/c1-5-10(14)6-7-12(4,8-13)11(15)16-9(2)3/h9H,5-7H2,1-4H3
InChIKeyRIJSILAPKATQFW-UHFFFAOYSA-N
XLogP2.23
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R,S)-2-Cyano-2-methyl-5-oxo-hexanoic acid isopropyl ester
CID 11745918
Ethyl 2,2-dimethyl-5-oxoheptanoate
CID 545903
Ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate
CID 643177
1-O-ethyl 5-O-methyl 2-acetyl-2-(2-cyanoethyl)pentanedioate
CID 300012
Propan-2-yl 2-cyano-2-methyl-5-oxohexanoate
CID 14568329
Ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
Ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
CID 11780029
ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate
CID 11805661
Ethyl 2-cyano-2-methylnonanoate
CID 81756195
Diethyl 4-acetyl-2,6-dicyanoheptanedioate
CID 134899758
2-(4-Methyl-6-oxo-4-propyloxan-2-yl)acetonitrile
CID 155935879
Cyano-(3-oxocyclopentyl)acetic acid, ethyl ester
CID 557817

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate?
The IUPAC name of propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate (CID 72978562) is propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate.
What is the SMILES notation for propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate?
The canonical SMILES for propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate is CCC(=O)CCC(C)(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate?
The InChIKey is RIJSILAPKATQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-10(14)6-7-12(4,8-13)11(15)16-9(2)3/h9H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate?
propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate has a molecular weight of 225.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-methyl-5-oxoheptanoate is sourced from PubChem (CID 72978562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).