propan-2-yl acetate

C5H10O2 — CID 7915

IUPACpropan-2-yl acetate
SMILESCC(=O)OC(C)C
InChIInChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChIKeyJMMWKPVZQRWMSS-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.96
Rot. Bonds1

About propan-2-yl acetate

propan-2-yl acetate (PubChem CID 7915) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is propan-2-yl acetate.

Molecular Properties

Compound Namepropan-2-yl acetate
PubChem CID7915
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Namepropan-2-yl acetate
SMILESCC(=O)OC(C)C
InChIInChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChIKeyJMMWKPVZQRWMSS-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-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

Related Compounds

Ethyl Acetate
CID 8857
Butyl Acetate
CID 31272
Propyl Acetate
CID 7997
Ethyl Propionate
CID 7749
Propylene Glycol Diacetate
CID 12198
Propyl propionate
CID 7803
Propylene glycol methyl ether acetate
CID 7946
Sec-Butyl acetate
CID 7758
2-Pentyl acetate
CID 12278
Isopropyl butyrate
CID 61184
Isopropyl propionate
CID 12508
2-Propanol, 1-ethoxy-, 2-acetate
CID 171378

Frequently Asked Questions

What is the IUPAC name of propan-2-yl acetate?
The IUPAC name of propan-2-yl acetate (CID 7915) is propan-2-yl acetate.
What is the SMILES notation for propan-2-yl acetate?
The canonical SMILES for propan-2-yl acetate is CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl acetate?
The InChIKey is JMMWKPVZQRWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3.
What are the key properties of propan-2-yl acetate?
propan-2-yl acetate has a molecular weight of 102.13 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl acetate is sourced from PubChem (CID 7915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).