propan-2-yl 7-methyl-2-oxooctanoate

C12H22O3 — CID 18370424

IUPACpropan-2-yl 7-methyl-2-oxooctanoate
SMILESCC(C)CCCCC(=O)C(=O)OC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)7-5-6-8-11(13)12(14)15-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyYYAQDRWYPGHBRN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.72
Rot. Bonds7

About propan-2-yl 7-methyl-2-oxooctanoate

propan-2-yl 7-methyl-2-oxooctanoate (PubChem CID 18370424) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is propan-2-yl 7-methyl-2-oxooctanoate.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-2-oxooctanoate
PubChem CID18370424
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepropan-2-yl 7-methyl-2-oxooctanoate
SMILESCC(C)CCCCC(=O)C(=O)OC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)7-5-6-8-11(13)12(14)15-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyYYAQDRWYPGHBRN-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-methyl-2-oxooctanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-2-oxooctanoate?
The IUPAC name of propan-2-yl 7-methyl-2-oxooctanoate (CID 18370424) is propan-2-yl 7-methyl-2-oxooctanoate.
What is the SMILES notation for propan-2-yl 7-methyl-2-oxooctanoate?
The canonical SMILES for propan-2-yl 7-methyl-2-oxooctanoate is CC(C)CCCCC(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-methyl-2-oxooctanoate?
The InChIKey is YYAQDRWYPGHBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)7-5-6-8-11(13)12(14)15-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 7-methyl-2-oxooctanoate?
propan-2-yl 7-methyl-2-oxooctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-2-oxooctanoate is sourced from PubChem (CID 18370424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).