2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate

C12H20O3 — CID 134175982

IUPAC2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
SMILESCC(C)COC(=O)C[C@@H]1CCCCC1=O
InChIInChI=1S/C12H20O3/c1-9(2)8-15-12(14)7-10-5-3-4-6-11(10)13/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyUWTWCXLFSAMSMZ-JTQLQIEISA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds4

About 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate

2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate (PubChem CID 134175982) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
PubChem CID134175982
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
SMILESCC(C)COC(=O)C[C@@H]1CCCCC1=O
InChIInChI=1S/C12H20O3/c1-9(2)8-15-12(14)7-10-5-3-4-6-11(10)13/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyUWTWCXLFSAMSMZ-JTQLQIEISA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate 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 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate?
The IUPAC name of 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate (CID 134175982) is 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate is CC(C)COC(=O)C[C@@H]1CCCCC1=O.
What is the InChIKey of 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate?
The InChIKey is UWTWCXLFSAMSMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)8-15-12(14)7-10-5-3-4-6-11(10)13/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate?
2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate is sourced from PubChem (CID 134175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).