(3-benzoyloxy-4,4-dimethylpentyl) benzoate

C21H24O4 — CID 150191735

IUPAC(3-benzoyloxy-4,4-dimethylpentyl) benzoate
SMILESCC(C)(C)C(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,3)18(25-20(23)17-12-8-5-9-13-17)14-15-24-19(22)16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3
InChIKeyFNOUVPBOVWATAO-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.51
Rot. Bonds6

About (3-benzoyloxy-4,4-dimethylpentyl) benzoate

(3-benzoyloxy-4,4-dimethylpentyl) benzoate (PubChem CID 150191735) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3-benzoyloxy-4,4-dimethylpentyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4,4-dimethylpentyl) benzoate
PubChem CID150191735
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3-benzoyloxy-4,4-dimethylpentyl) benzoate
SMILESCC(C)(C)C(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,3)18(25-20(23)17-12-8-5-9-13-17)14-15-24-19(22)16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3
InChIKeyFNOUVPBOVWATAO-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
4,4-dimethylpentyl benzoate
CID 138733970
3-benzamidobutyl benzoate
CID 151154190
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
3-propan-2-yloxypentyl benzoate
CID 174507788
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4,4-dimethylpentyl) benzoate?
The IUPAC name of (3-benzoyloxy-4,4-dimethylpentyl) benzoate (CID 150191735) is (3-benzoyloxy-4,4-dimethylpentyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-4,4-dimethylpentyl) benzoate?
The canonical SMILES for (3-benzoyloxy-4,4-dimethylpentyl) benzoate is CC(C)(C)C(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-4,4-dimethylpentyl) benzoate?
The InChIKey is FNOUVPBOVWATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,3)18(25-20(23)17-12-8-5-9-13-17)14-15-24-19(22)16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3.
What are the key properties of (3-benzoyloxy-4,4-dimethylpentyl) benzoate?
(3-benzoyloxy-4,4-dimethylpentyl) benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4,4-dimethylpentyl) benzoate is sourced from PubChem (CID 150191735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).