[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate

C12H24O4 — CID 118263382

IUPAC[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)COCC(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-11(14)16-8-10(13)7-15-9-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyYGVPOVAEMIOPFN-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.75
Rot. Bonds7

About [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate

[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate (PubChem CID 118263382) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate
PubChem CID118263382
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)COCC(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-11(14)16-8-10(13)7-15-9-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyYGVPOVAEMIOPFN-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate 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

2,3-dihydroxypropyl butanoate
CID 175822551
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate?
The IUPAC name of [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate (CID 118263382) is [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)COCC(C)(C)C.
What is the InChIKey of [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate?
The InChIKey is YGVPOVAEMIOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-6-11(14)16-8-10(13)7-15-9-12(2,3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate?
[3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate has a molecular weight of 232.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropoxy)-2-hydroxypropyl] butanoate is sourced from PubChem (CID 118263382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).