(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate

C24H30O4 — CID 23125988

IUPAC(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-13-21(28-23(26)19-16-11-8-12-17-19)24(3,4)20(6-2)27-22(25)18-14-9-7-10-15-18/h7-12,14-17,20-21H,5-6,13H2,1-4H3
InChIKeyBUFHWUIQCOYWJF-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.67
Rot. Bonds9

About (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate

(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate (PubChem CID 23125988) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
PubChem CID23125988
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-13-21(28-23(26)19-16-11-8-12-17-19)24(3,4)20(6-2)27-22(25)18-14-9-7-10-15-18/h7-12,14-17,20-21H,5-6,13H2,1-4H3
InChIKeyBUFHWUIQCOYWJF-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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

[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
CID 121293585
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate?
The IUPAC name of (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate (CID 23125988) is (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate is CCCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate?
The InChIKey is BUFHWUIQCOYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-5-13-21(28-23(26)19-16-11-8-12-17-19)24(3,4)20(6-2)27-22(25)18-14-9-7-10-15-18/h7-12,14-17,20-21H,5-6,13H2,1-4H3.
What are the key properties of (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate?
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate is sourced from PubChem (CID 23125988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).