1-acetyloxypropyl acetate

C7H12O4 — CID 538741

IUPAC1-acetyloxypropyl acetate
SMILESCCC(OC(C)=O)OC(C)=O
InChIInChI=1S/C7H12O4/c1-4-7(10-5(2)8)11-6(3)9/h7H,4H2,1-3H3
InChIKeyTYUBFZQPOBZETC-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.85
Rot. Bonds3

About 1-acetyloxypropyl acetate

1-acetyloxypropyl acetate (PubChem CID 538741) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-acetyloxypropyl acetate.

Molecular Properties

Compound Name1-acetyloxypropyl acetate
PubChem CID538741
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-acetyloxypropyl acetate
SMILESCCC(OC(C)=O)OC(C)=O
InChIInChI=1S/C7H12O4/c1-4-7(10-5(2)8)11-6(3)9/h7H,4H2,1-3H3
InChIKeyTYUBFZQPOBZETC-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-acetyloxypropyl 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

1-Ethoxyethyl acetate
CID 97895
1,1-Ethanediol, 1,1-diacetate
CID 222536
Methanol, 1,1-diethoxy-, 1-acetate
CID 84166
Methyl diacetate
CID 12345
Methoxypropyl acetate
CID 3033863
Methanol, 1,1'-oxybis-, 1,1'-diacetate
CID 77701
1-(3-Methoxypropoxy)propyl acetate
CID 3035467
2-((Acetyloxy)methoxy)ethyl acetate
CID 100999
Ethylylidene triacetate
CID 76325
Butanediol, diacetate
CID 182019
Methanediol dipropanoate
CID 10313246
2,2-Dimethoxyethyl acetate
CID 15753000

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxypropyl acetate?
The IUPAC name of 1-acetyloxypropyl acetate (CID 538741) is 1-acetyloxypropyl acetate.
What is the SMILES notation for 1-acetyloxypropyl acetate?
The canonical SMILES for 1-acetyloxypropyl acetate is CCC(OC(C)=O)OC(C)=O.
What is the InChIKey of 1-acetyloxypropyl acetate?
The InChIKey is TYUBFZQPOBZETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-7(10-5(2)8)11-6(3)9/h7H,4H2,1-3H3.
What are the key properties of 1-acetyloxypropyl acetate?
1-acetyloxypropyl acetate has a molecular weight of 160.17 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxypropyl acetate is sourced from PubChem (CID 538741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).