(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate

C25H32O4 — CID 66727849

IUPAC(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
SMILESCC(C)CC(CC(CC(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-18(2)15-22(28-24(26)20-11-7-5-8-12-20)17-23(16-19(3)4)29-25(27)21-13-9-6-10-14-21/h5-14,18-19,22-23H,15-17H2,1-4H3
InChIKeyFAAVDWWOBJLHED-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.92
Rot. Bonds10

About (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate

(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate (PubChem CID 66727849) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate.

Molecular Properties

Compound Name(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
PubChem CID66727849
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
SMILESCC(C)CC(CC(CC(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-18(2)15-22(28-24(26)20-11-7-5-8-12-20)17-23(16-19(3)4)29-25(27)21-13-9-6-10-14-21/h5-14,18-19,22-23H,15-17H2,1-4H3
InChIKeyFAAVDWWOBJLHED-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
1-phenylethyl benzoate
CID 174857426
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
CID 90417871
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
1-hydroxypentan-3-yl benzoate
CID 66896563
4,4-dimethoxybutan-2-yl benzoate
CID 10657559

Frequently Asked Questions

What is the IUPAC name of (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate?
The IUPAC name of (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate (CID 66727849) is (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate.
What is the SMILES notation for (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate?
The canonical SMILES for (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate is CC(C)CC(CC(CC(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate?
The InChIKey is FAAVDWWOBJLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-18(2)15-22(28-24(26)20-11-7-5-8-12-20)17-23(16-19(3)4)29-25(27)21-13-9-6-10-14-21/h5-14,18-19,22-23H,15-17H2,1-4H3.
What are the key properties of (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate?
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate is sourced from PubChem (CID 66727849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).