[2-(hydroxymethyl)-2-methylbutyl] benzoate

C13H18O3 — CID 59806553

IUPAC[2-(hydroxymethyl)-2-methylbutyl] benzoate
SMILESCCC(C)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-13(2,9-14)10-16-12(15)11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyFVVVMHCMIXGWHU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds5

About [2-(hydroxymethyl)-2-methylbutyl] benzoate

[2-(hydroxymethyl)-2-methylbutyl] benzoate (PubChem CID 59806553) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-methylbutyl] benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-methylbutyl] benzoate
PubChem CID59806553
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[2-(hydroxymethyl)-2-methylbutyl] benzoate
SMILESCCC(C)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-13(2,9-14)10-16-12(15)11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyFVVVMHCMIXGWHU-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(hydroxymethyl)-2-methylbutyl] benzoate 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-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
CID 24865317
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-methylbutyl] benzoate?
The IUPAC name of [2-(hydroxymethyl)-2-methylbutyl] benzoate (CID 59806553) is [2-(hydroxymethyl)-2-methylbutyl] benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-methylbutyl] benzoate?
The canonical SMILES for [2-(hydroxymethyl)-2-methylbutyl] benzoate is CCC(C)(CO)COC(=O)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-2-methylbutyl] benzoate?
The InChIKey is FVVVMHCMIXGWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-13(2,9-14)10-16-12(15)11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-2-methylbutyl] benzoate?
[2-(hydroxymethyl)-2-methylbutyl] benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-methylbutyl] benzoate is sourced from PubChem (CID 59806553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).