(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate

C25H32O4 — CID 66778430

IUPAC(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
SMILESCCC(C)C(OC(=O)c1ccccc1)C(CC)(CC)COC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-19(4)22(29-24(27)21-16-12-9-13-17-21)25(6-2,7-3)18-28-23(26)20-14-10-8-11-15-20/h8-17,19,22H,5-7,18H2,1-4H3
InChIKeyZPDNNXQAPWWLLA-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.92
Rot. Bonds10

About (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate

(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate (PubChem CID 66778430) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
PubChem CID66778430
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
SMILESCCC(C)C(OC(=O)c1ccccc1)C(CC)(CC)COC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-19(4)22(29-24(27)21-16-12-9-13-17-21)25(6-2,7-3)18-28-23(26)20-14-10-8-11-15-20/h8-17,19,22H,5-7,18H2,1-4H3
InChIKeyZPDNNXQAPWWLLA-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
1-aminopropyl benzoate;copper
CID 70588917
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2,2,4-trimethylpentyl benzoate
CID 146500869
1,1,1-trichloropropan-2-yl benzoate
CID 569862

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate?
The IUPAC name of (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate (CID 66778430) is (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate?
The canonical SMILES for (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate is CCC(C)C(OC(=O)c1ccccc1)C(CC)(CC)COC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate?
The InChIKey is ZPDNNXQAPWWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-19(4)22(29-24(27)21-16-12-9-13-17-21)25(6-2,7-3)18-28-23(26)20-14-10-8-11-15-20/h8-17,19,22H,5-7,18H2,1-4H3.
What are the key properties of (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate?
(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate is sourced from PubChem (CID 66778430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).