2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol

C22H28O6 — CID 122470402

IUPAC2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
SMILESCCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO
InChIInChI=1S/C20H22O4.C2H6O2/c1-2-9-16(14-23-19(21)17-10-5-3-6-11-17)15-24-20(22)18-12-7-4-8-13-18;3-1-2-4/h3-8,10-13,16H,2,9,14-15H2,1H3;3-4H,1-2H2
InChIKeyKQAGLJWHIDQWAS-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.09
Rot. Bonds9

About 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol

2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol (PubChem CID 122470402) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol.

Molecular Properties

Compound Name2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
PubChem CID122470402
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
SMILESCCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO
InChIInChI=1S/C20H22O4.C2H6O2/c1-2-9-16(14-23-19(21)17-10-5-3-6-11-17)15-24-20(22)18-12-7-4-8-13-18;3-1-2-4/h3-8,10-13,16H,2,9,14-15H2,1H3;3-4H,1-2H2
InChIKeyKQAGLJWHIDQWAS-UHFFFAOYSA-N
XLogP3.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
2-cyanopentyl benzoate
CID 123568699
benzoic acid;2-ethylhexyl benzoate
CID 90214866
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
2-propanoyloxypentyl benzoate
CID 142753434
2-propylpentyl naphthalene-2-carboxylate
CID 146351385
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
2-propylpentyl 4-methylsulfanylbenzoate
CID 91724983
2-aminodecyl benzoate
CID 141308993
4-methylheptyl benzoate
CID 163114376

Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol?
The IUPAC name of 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol (CID 122470402) is 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol.
What is the SMILES notation for 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol?
The canonical SMILES for 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol is CCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO.
What is the InChIKey of 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol?
The InChIKey is KQAGLJWHIDQWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C2H6O2/c1-2-9-16(14-23-19(21)17-10-5-3-6-11-17)15-24-20(22)18-12-7-4-8-13-18;3-1-2-4/h3-8,10-13,16H,2,9,14-15H2,1H3;3-4H,1-2H2.
What are the key properties of 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol?
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol has a molecular weight of 388.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol is sourced from PubChem (CID 122470402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).