(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate

C22H26O4 — CID 23125850

IUPAC(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
SMILESCC(C)CC(OC(=O)c1ccccc1)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-16(2)15-19(25-20(23)17-11-7-5-8-12-17)22(3,4)26-21(24)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3
InChIKeyNCKPWBSHEGODBR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.89
Rot. Bonds7

About (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate

(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate (PubChem CID 23125850) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
PubChem CID23125850
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
SMILESCC(C)CC(OC(=O)c1ccccc1)C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-16(2)15-19(25-20(23)17-11-7-5-8-12-17)22(3,4)26-21(24)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3
InChIKeyNCKPWBSHEGODBR-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

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Related Compounds

(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
CID 155661401
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
CID 162139404
CID 162139404
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate?
The IUPAC name of (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate (CID 23125850) is (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate.
What is the SMILES notation for (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate?
The canonical SMILES for (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate is CC(C)CC(OC(=O)c1ccccc1)C(C)(C)OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate?
The InChIKey is NCKPWBSHEGODBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-16(2)15-19(25-20(23)17-11-7-5-8-12-17)22(3,4)26-21(24)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3.
What are the key properties of (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate?
(2-benzoyloxy-2,5-dimethylhexan-3-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 (2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate is sourced from PubChem (CID 23125850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).