(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate

C22H26O4 — CID 23126004

IUPAC(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
SMILESCCC(C)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-5-16(2)22(4,26-21(24)19-14-10-7-11-15-19)17(3)25-20(23)18-12-8-6-9-13-18/h6-17H,5H2,1-4H3
InChIKeyWSWQQAZNAQLMCR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.89
Rot. Bonds7

About (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate

(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate (PubChem CID 23126004) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
PubChem CID23126004
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
SMILESCCC(C)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-5-16(2)22(4,26-21(24)19-14-10-7-11-15-19)17(3)25-20(23)18-12-8-6-9-13-18/h6-17H,5H2,1-4H3
InChIKeyWSWQQAZNAQLMCR-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-benzoyloxy-3,4-dimethylhexan-2-yl) 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

(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
1-aminopropyl benzoate;copper
CID 70588917
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate?
The IUPAC name of (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate (CID 23126004) is (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate is CCC(C)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate?
The InChIKey is WSWQQAZNAQLMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-16(2)22(4,26-21(24)19-14-10-7-11-15-19)17(3)25-20(23)18-12-8-6-9-13-18/h6-17H,5H2,1-4H3.
What are the key properties of (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate?
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate is sourced from PubChem (CID 23126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).