[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate

C25H32O4 — CID 141064314

IUPAC[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
SMILESCCC(COC(=O)c1ccccc1)C(CC)C(CC)COC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-4-19(17-28-24(26)21-13-9-7-10-14-21)23(6-3)20(5-2)18-29-25(27)22-15-11-8-12-16-22/h7-16,19-20,23H,4-6,17-18H2,1-3H3
InChIKeyIUEAMNYSXQQTBG-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.78
Rot. Bonds11

About [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate

[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate (PubChem CID 141064314) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate.

Molecular Properties

Compound Name[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
PubChem CID141064314
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
SMILESCCC(COC(=O)c1ccccc1)C(CC)C(CC)COC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-4-19(17-28-24(26)21-13-9-7-10-14-21)23(6-3)20(5-2)18-29-25(27)22-15-11-8-12-16-22/h7-16,19-20,23H,4-6,17-18H2,1-3H3
InChIKeyIUEAMNYSXQQTBG-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
CID 158970570
CID 158970570
2,2-bis(2-methoxyethoxy)ethyl benzoate
CID 10236485
4-(benzoyloxymethyl)-5-hydroxyhexanoic acid
CID 171380366

Frequently Asked Questions

What is the IUPAC name of [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate?
The IUPAC name of [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate (CID 141064314) is [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate.
What is the SMILES notation for [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate?
The canonical SMILES for [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate is CCC(COC(=O)c1ccccc1)C(CC)C(CC)COC(=O)c1ccccc1.
What is the InChIKey of [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate?
The InChIKey is IUEAMNYSXQQTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-4-19(17-28-24(26)21-13-9-7-10-14-21)23(6-3)20(5-2)18-29-25(27)22-15-11-8-12-16-22/h7-16,19-20,23H,4-6,17-18H2,1-3H3.
What are the key properties of [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate?
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate is sourced from PubChem (CID 141064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).