(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate

C36H38O4 — CID 141068159

IUPAC(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C36H38O4/c1-3-33(39-35(37)29-21-13-7-14-22-29)31(25-27-17-9-5-10-18-27)32(26-28-19-11-6-12-20-28)34(4-2)40-36(38)30-23-15-8-16-24-30/h5-24,31-34H,3-4,25-26H2,1-2H3
InChIKeyIXUXNCHJNGGSCM-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.98
Rot. Bonds13

About (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate

(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate (PubChem CID 141068159) has the molecular formula C36H38O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate.

Molecular Properties

Compound Name(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
PubChem CID141068159
Molecular FormulaC36H38O4
Molecular Weight534.70 g/mol
Exact Mass534.28
IUPAC Name(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C36H38O4/c1-3-33(39-35(37)29-21-13-7-14-22-29)31(25-27-17-9-5-10-18-27)32(26-28-19-11-6-12-20-28)34(4-2)40-36(38)30-23-15-8-16-24-30/h5-24,31-34H,3-4,25-26H2,1-2H3
InChIKeyIXUXNCHJNGGSCM-UHFFFAOYSA-N
XLogP7.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
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CID 172556905
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
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1,2-dihydroxybutyl benzoate
CID 140652937
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
1-aminopropyl benzoate;copper
CID 70588917
1-hydroxypentan-3-yl benzoate
CID 66896563
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260

Frequently Asked Questions

What is the IUPAC name of (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate?
The IUPAC name of (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate (CID 141068159) is (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate.
What is the SMILES notation for (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate?
The canonical SMILES for (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate is CCC(OC(=O)c1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate?
The InChIKey is IXUXNCHJNGGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O4/c1-3-33(39-35(37)29-21-13-7-14-22-29)31(25-27-17-9-5-10-18-27)32(26-28-19-11-6-12-20-28)34(4-2)40-36(38)30-23-15-8-16-24-30/h5-24,31-34H,3-4,25-26H2,1-2H3.
What are the key properties of (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate?
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate has a molecular weight of 534.70 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate is sourced from PubChem (CID 141068159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).