5-benzoyloxyheptan-2-yl benzoate

C21H24O4 — CID 21302116

IUPAC5-benzoyloxyheptan-2-yl benzoate
SMILESCCC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-19(25-21(23)18-12-8-5-9-13-18)15-14-16(2)24-20(22)17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3
InChIKeyJHWLHLRRRIPMMR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.65
Rot. Bonds8

About 5-benzoyloxyheptan-2-yl benzoate

5-benzoyloxyheptan-2-yl benzoate (PubChem CID 21302116) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-benzoyloxyheptan-2-yl benzoate.

Molecular Properties

Compound Name5-benzoyloxyheptan-2-yl benzoate
PubChem CID21302116
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name5-benzoyloxyheptan-2-yl benzoate
SMILESCCC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-19(25-21(23)18-12-8-5-9-13-18)15-14-16(2)24-20(22)17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3
InChIKeyJHWLHLRRRIPMMR-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
1-hydroxypentan-3-yl benzoate
CID 66896563
[(2S)-pentan-2-yl] benzoate
CID 101019298
octan-3-yl benzoate
CID 12820016
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
1-phenylethyl benzoate
CID 174857426
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
4-benzoyloxypentanoic acid;phenol
CID 175108201

Frequently Asked Questions

What is the IUPAC name of 5-benzoyloxyheptan-2-yl benzoate?
The IUPAC name of 5-benzoyloxyheptan-2-yl benzoate (CID 21302116) is 5-benzoyloxyheptan-2-yl benzoate.
What is the SMILES notation for 5-benzoyloxyheptan-2-yl benzoate?
The canonical SMILES for 5-benzoyloxyheptan-2-yl benzoate is CCC(CCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 5-benzoyloxyheptan-2-yl benzoate?
The InChIKey is JHWLHLRRRIPMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-19(25-21(23)18-12-8-5-9-13-18)15-14-16(2)24-20(22)17-10-6-4-7-11-17/h4-13,16,19H,3,14-15H2,1-2H3.
What are the key properties of 5-benzoyloxyheptan-2-yl benzoate?
5-benzoyloxyheptan-2-yl benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyloxyheptan-2-yl benzoate is sourced from PubChem (CID 21302116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).