(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate

C21H24O4 — CID 142234812

IUPAC(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate
SMILESCCC(C)(CCCO)OC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-21(2,14-9-15-22)25-20(24)18-13-8-7-12-17(18)19(23)16-10-5-4-6-11-16/h4-8,10-13,22H,3,9,14-15H2,1-2H3
InChIKeyXLORXXWDISDBNQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.02
Rot. Bonds8

About (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate

(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate (PubChem CID 142234812) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate.

Molecular Properties

Compound Name(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate
PubChem CID142234812
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate
SMILESCCC(C)(CCCO)OC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-21(2,14-9-15-22)25-20(24)18-13-8-7-12-17(18)19(23)16-10-5-4-6-11-16/h4-8,10-13,22H,3,9,14-15H2,1-2H3
InChIKeyXLORXXWDISDBNQ-UHFFFAOYSA-N
XLogP4.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate 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-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(3,7-dimethyloctan-3-yloxy)benzoic acid
CID 175824429
2-methylpropyl 2-benzoylbenzoate
CID 142743650
[3-amino-5-hydroxy-3-(2-hydroxyethyl)pentyl] 2-benzoylbenzoate
CID 71271662
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate
CID 170234133
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
amino 2-benzoylbenzoate
CID 19737509

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate?
The IUPAC name of (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate (CID 142234812) is (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate.
What is the SMILES notation for (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate?
The canonical SMILES for (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate is CCC(C)(CCCO)OC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate?
The InChIKey is XLORXXWDISDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-21(2,14-9-15-22)25-20(24)18-13-8-7-12-17(18)19(23)16-10-5-4-6-11-16/h4-8,10-13,22H,3,9,14-15H2,1-2H3.
What are the key properties of (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate?
(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate has a molecular weight of 340.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate is sourced from PubChem (CID 142234812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).