2,4,4-trimethylpentan-2-yl acetate

C10H20O2 — CID 19793700

IUPAC2,4,4-trimethylpentan-2-yl acetate
SMILESCC(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(11)12-10(5,6)7-9(2,3)4/h7H2,1-6H3
InChIKeyOLSBOPIDNCSUNL-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds2

About 2,4,4-trimethylpentan-2-yl acetate

2,4,4-trimethylpentan-2-yl acetate (PubChem CID 19793700) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl acetate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl acetate
PubChem CID19793700
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,4,4-trimethylpentan-2-yl acetate
SMILESCC(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(11)12-10(5,6)7-9(2,3)4/h7H2,1-6H3
InChIKeyOLSBOPIDNCSUNL-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4,4-trimethylpentan-2-yl 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 2,4,4-trimethylpentan-2-yl acetate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl acetate (CID 19793700) is 2,4,4-trimethylpentan-2-yl acetate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl acetate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl acetate is CC(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl acetate?
The InChIKey is OLSBOPIDNCSUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(11)12-10(5,6)7-9(2,3)4/h7H2,1-6H3.
What are the key properties of 2,4,4-trimethylpentan-2-yl acetate?
2,4,4-trimethylpentan-2-yl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl acetate is sourced from PubChem (CID 19793700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).