(3-benzoyloxy-2-propylhexyl) benzoate

C23H28O4 — CID 23125834

IUPAC(3-benzoyloxy-2-propylhexyl) benzoate
SMILESCCCC(COC(=O)c1ccccc1)C(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-3-11-20(17-26-22(24)18-13-7-5-8-14-18)21(12-4-2)27-23(25)19-15-9-6-10-16-19/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3
InChIKeyUKXBUNDKYGEDLR-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.29
Rot. Bonds10

About (3-benzoyloxy-2-propylhexyl) benzoate

(3-benzoyloxy-2-propylhexyl) benzoate (PubChem CID 23125834) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3-benzoyloxy-2-propylhexyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2-propylhexyl) benzoate
PubChem CID23125834
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(3-benzoyloxy-2-propylhexyl) benzoate
SMILESCCCC(COC(=O)c1ccccc1)C(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-3-11-20(17-26-22(24)18-13-7-5-8-14-18)21(12-4-2)27-23(25)19-15-9-6-10-16-19/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3
InChIKeyUKXBUNDKYGEDLR-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-2-ethyl-3-(4-hydroxybenzoyl)oxyhexyl] 4-hydroxybenzoate
CID 132850623
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
2-propanoyloxypentyl benzoate
CID 142753434
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
CID 10672518
2-cyanopentyl benzoate
CID 123568699

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2-propylhexyl) benzoate?
The IUPAC name of (3-benzoyloxy-2-propylhexyl) benzoate (CID 23125834) is (3-benzoyloxy-2-propylhexyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2-propylhexyl) benzoate?
The canonical SMILES for (3-benzoyloxy-2-propylhexyl) benzoate is CCCC(COC(=O)c1ccccc1)C(CCC)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2-propylhexyl) benzoate?
The InChIKey is UKXBUNDKYGEDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-11-20(17-26-22(24)18-13-7-5-8-14-18)21(12-4-2)27-23(25)19-15-9-6-10-16-19/h5-10,13-16,20-21H,3-4,11-12,17H2,1-2H3.
What are the key properties of (3-benzoyloxy-2-propylhexyl) benzoate?
(3-benzoyloxy-2-propylhexyl) benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2-propylhexyl) benzoate is sourced from PubChem (CID 23125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).