[2-(acetyloxymethyl)-4-hydroxybutyl] acetate

C9H16O5 — CID 10176610

IUPAC[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
SMILESCC(=O)OCC(CCO)COC(C)=O
InChIInChI=1S/C9H16O5/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9-10H,3-6H2,1-2H3
InChIKeyZUABVXPGZXKVNA-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds6

About [2-(acetyloxymethyl)-4-hydroxybutyl] acetate

[2-(acetyloxymethyl)-4-hydroxybutyl] acetate (PubChem CID 10176610) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-hydroxybutyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
PubChem CID10176610
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
SMILESCC(=O)OCC(CCO)COC(C)=O
InChIInChI=1S/C9H16O5/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9-10H,3-6H2,1-2H3
InChIKeyZUABVXPGZXKVNA-UHFFFAOYSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(acetyloxymethyl)-4-hydroxybutyl] 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

[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806
[3-bromo-2-(bromomethyl)propyl] acetate
CID 14664196
3-(acetyloxymethyl)-4-hydroxybutanoic acid
CID 87535769
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
CID 131979241
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
[(2S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]propyl] acetate
CID 10932579
[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
CID 122525309
2-[3-[[4-hydroxy-2-(3-hydroxypropoxymethyl)butoxy]carbonylamino]propoxy]ethyl acetate
CID 167388218
2-propylundecyl acetate
CID 170849319

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-hydroxybutyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-hydroxybutyl] acetate (CID 10176610) is [2-(acetyloxymethyl)-4-hydroxybutyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-hydroxybutyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-hydroxybutyl] acetate is CC(=O)OCC(CCO)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-hydroxybutyl] acetate?
The InChIKey is ZUABVXPGZXKVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9-10H,3-6H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-4-hydroxybutyl] acetate?
[2-(acetyloxymethyl)-4-hydroxybutyl] acetate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-hydroxybutyl] acetate is sourced from PubChem (CID 10176610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).