(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol

C20H24O6 — CID 70529802

IUPAC(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
SMILESCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO
InChIInChI=1S/C18H18O4.C2H6O2/c1-14(12-21-17(19)15-8-4-2-5-9-15)13-22-18(20)16-10-6-3-7-11-16;3-1-2-4/h2-11,14H,12-13H2,1H3;3-4H,1-2H2
InChIKeyHVNYERNOEWADLO-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.31
Rot. Bonds7

About (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol

(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol (PubChem CID 70529802) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol.

Molecular Properties

Compound Name(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
PubChem CID70529802
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
SMILESCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO
InChIInChI=1S/C18H18O4.C2H6O2/c1-14(12-21-17(19)15-8-4-2-5-9-15)13-22-18(20)16-10-6-3-7-11-16;3-1-2-4/h2-11,14H,12-13H2,1H3;3-4H,1-2H2
InChIKeyHVNYERNOEWADLO-UHFFFAOYSA-N
XLogP2.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
2-(methylideneamino)propyl benzoate
CID 175865411
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol?
The IUPAC name of (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol (CID 70529802) is (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol.
What is the SMILES notation for (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol?
The canonical SMILES for (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol is CC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.OCCO.
What is the InChIKey of (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol?
The InChIKey is HVNYERNOEWADLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C2H6O2/c1-14(12-21-17(19)15-8-4-2-5-9-15)13-22-18(20)16-10-6-3-7-11-16;3-1-2-4/h2-11,14H,12-13H2,1H3;3-4H,1-2H2.
What are the key properties of (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol?
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol has a molecular weight of 360.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol is sourced from PubChem (CID 70529802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).