(3,5-dihydroxy-3-methylpentyl) benzoate

C13H18O4 — CID 67520822

IUPAC(3,5-dihydroxy-3-methylpentyl) benzoate
SMILESCC(O)(CCO)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,14,16H,7-10H2,1H3
InChIKeyVRKKJWYBABJHSQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.37
Rot. Bonds6

About (3,5-dihydroxy-3-methylpentyl) benzoate

(3,5-dihydroxy-3-methylpentyl) benzoate (PubChem CID 67520822) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3,5-dihydroxy-3-methylpentyl) benzoate.

Molecular Properties

Compound Name(3,5-dihydroxy-3-methylpentyl) benzoate
PubChem CID67520822
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3,5-dihydroxy-3-methylpentyl) benzoate
SMILESCC(O)(CCO)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,14,16H,7-10H2,1H3
InChIKeyVRKKJWYBABJHSQ-UHFFFAOYSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3,5-dihydroxy-3-methylpentyl) 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

(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
4,4-dimethylpentyl benzoate
CID 138733970
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
CID 156506648
azane;2-methoxyethyl benzoate
CID 174560204
3-oxobutyl benzoate
CID 10899468
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-3-methylpentyl) benzoate?
The IUPAC name of (3,5-dihydroxy-3-methylpentyl) benzoate (CID 67520822) is (3,5-dihydroxy-3-methylpentyl) benzoate.
What is the SMILES notation for (3,5-dihydroxy-3-methylpentyl) benzoate?
The canonical SMILES for (3,5-dihydroxy-3-methylpentyl) benzoate is CC(O)(CCO)CCOC(=O)c1ccccc1.
What is the InChIKey of (3,5-dihydroxy-3-methylpentyl) benzoate?
The InChIKey is VRKKJWYBABJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,14,16H,7-10H2,1H3.
What are the key properties of (3,5-dihydroxy-3-methylpentyl) benzoate?
(3,5-dihydroxy-3-methylpentyl) benzoate has a molecular weight of 238.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-3-methylpentyl) benzoate is sourced from PubChem (CID 67520822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).