(5-benzoyloxy-7-ethylnonan-2-yl) benzoate

C25H32O4 — CID 141062634

IUPAC(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
SMILESCCC(CC)CC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-4-20(5-2)18-23(29-25(27)22-14-10-7-11-15-22)17-16-19(3)28-24(26)21-12-8-6-9-13-21/h6-15,19-20,23H,4-5,16-18H2,1-3H3
InChIKeyHHPHLIXITOEBMD-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.06
Rot. Bonds11

About (5-benzoyloxy-7-ethylnonan-2-yl) benzoate

(5-benzoyloxy-7-ethylnonan-2-yl) benzoate (PubChem CID 141062634) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (5-benzoyloxy-7-ethylnonan-2-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
PubChem CID141062634
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
SMILESCCC(CC)CC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-4-20(5-2)18-23(29-25(27)22-14-10-7-11-15-22)17-16-19(3)28-24(26)21-12-8-6-9-13-21/h6-15,19-20,23H,4-5,16-18H2,1-3H3
InChIKeyHHPHLIXITOEBMD-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzoyloxyheptan-2-yl benzoate
CID 21302116
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxypentan-3-yl benzoate
CID 66896563
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
octan-3-yl benzoate
CID 12820016
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
1-phenylethyl benzoate
CID 174857426
1-benzoylperoxypropan-2-yl benzoate
CID 175513779

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-7-ethylnonan-2-yl) benzoate?
The IUPAC name of (5-benzoyloxy-7-ethylnonan-2-yl) benzoate (CID 141062634) is (5-benzoyloxy-7-ethylnonan-2-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-7-ethylnonan-2-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-7-ethylnonan-2-yl) benzoate is CCC(CC)CC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-7-ethylnonan-2-yl) benzoate?
The InChIKey is HHPHLIXITOEBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-4-20(5-2)18-23(29-25(27)22-14-10-7-11-15-22)17-16-19(3)28-24(26)21-12-8-6-9-13-21/h6-15,19-20,23H,4-5,16-18H2,1-3H3.
What are the key properties of (5-benzoyloxy-7-ethylnonan-2-yl) benzoate?
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-7-ethylnonan-2-yl) benzoate is sourced from PubChem (CID 141062634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).