2-acetyloxypropyl acetate

C7H12O4 — CID 12198

IUPAC2-acetyloxypropyl acetate
SMILESCC(=O)OCC(C)OC(C)=O
InChIInChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChIKeyMLHOXUWWKVQEJB-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds3

About 2-acetyloxypropyl acetate

2-acetyloxypropyl acetate (PubChem CID 12198) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-acetyloxypropyl acetate.

Molecular Properties

Compound Name2-acetyloxypropyl acetate
PubChem CID12198
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-acetyloxypropyl acetate
SMILESCC(=O)OCC(C)OC(C)=O
InChIInChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChIKeyMLHOXUWWKVQEJB-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Triacetin
CID 5541
Glycol monoethyl ether acetate
CID 8095
Isopropyl Acetate
CID 7915
Propylene glycol methyl ether acetate
CID 7946
Sec-Butyl acetate
CID 7758
Ethylene glycol monomethyl ether acetate
CID 8054
Ethylene glycol diacetate
CID 8121
Tripropionin
CID 8763
Dipropylene glycol methyl ether acetate
CID 9815489
Isopropyl propionate
CID 12508
Diethylene glycol, diacetate
CID 69411
2-Propanol, 1-ethoxy-, 2-acetate
CID 171378

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl acetate?
The IUPAC name of 2-acetyloxypropyl acetate (CID 12198) is 2-acetyloxypropyl acetate.
What is the SMILES notation for 2-acetyloxypropyl acetate?
The canonical SMILES for 2-acetyloxypropyl acetate is CC(=O)OCC(C)OC(C)=O.
What is the InChIKey of 2-acetyloxypropyl acetate?
The InChIKey is MLHOXUWWKVQEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3.
What are the key properties of 2-acetyloxypropyl acetate?
2-acetyloxypropyl acetate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl acetate is sourced from PubChem (CID 12198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).