(5-benzoyloxy-6-ethyloctan-4-yl) benzoate

C24H30O4 — CID 141207306

IUPAC(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(CC)CC
InChIInChI=1S/C24H30O4/c1-4-13-21(27-23(25)19-14-9-7-10-15-19)22(18(5-2)6-3)28-24(26)20-16-11-8-12-17-20/h7-12,14-18,21-22H,4-6,13H2,1-3H3
InChIKeyGYIIEDPSQGFYGE-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.67
Rot. Bonds10

About (5-benzoyloxy-6-ethyloctan-4-yl) benzoate

(5-benzoyloxy-6-ethyloctan-4-yl) benzoate (PubChem CID 141207306) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (5-benzoyloxy-6-ethyloctan-4-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
PubChem CID141207306
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(CC)CC
InChIInChI=1S/C24H30O4/c1-4-13-21(27-23(25)19-14-9-7-10-15-19)22(18(5-2)6-3)28-24(26)20-16-11-8-12-17-20/h7-12,14-18,21-22H,4-6,13H2,1-3H3
InChIKeyGYIIEDPSQGFYGE-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
[(2R,3R)-2-ethyl-3-(4-hydroxybenzoyl)oxyhexyl] 4-hydroxybenzoate
CID 132850623
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-6-ethyloctan-4-yl) benzoate?
The IUPAC name of (5-benzoyloxy-6-ethyloctan-4-yl) benzoate (CID 141207306) is (5-benzoyloxy-6-ethyloctan-4-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-6-ethyloctan-4-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-6-ethyloctan-4-yl) benzoate is CCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(CC)CC.
What is the InChIKey of (5-benzoyloxy-6-ethyloctan-4-yl) benzoate?
The InChIKey is GYIIEDPSQGFYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-13-21(27-23(25)19-14-9-7-10-15-19)22(18(5-2)6-3)28-24(26)20-16-11-8-12-17-20/h7-12,14-18,21-22H,4-6,13H2,1-3H3.
What are the key properties of (5-benzoyloxy-6-ethyloctan-4-yl) benzoate?
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-6-ethyloctan-4-yl) benzoate is sourced from PubChem (CID 141207306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).