(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol

C22H28O6 — CID 157479267

IUPAC(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
SMILESCC(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1.CC(C)(O)CO
InChIInChI=1S/C18H18O4.C4H10O2/c1-18(2,22-17(20)15-11-7-4-8-12-15)13-21-16(19)14-9-5-3-6-10-14;1-4(2,6)3-5/h3-12H,13H2,1-2H3;5-6H,3H2,1-2H3
InChIKeyBVYUJJLNAJPMDN-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.23
Rot. Bonds6

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

(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol (PubChem CID 157479267) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
PubChem CID157479267
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
SMILESCC(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1.CC(C)(O)CO
InChIInChI=1S/C18H18O4.C4H10O2/c1-18(2,22-17(20)15-11-7-4-8-12-15)13-21-16(19)14-9-5-3-6-10-14;1-4(2,6)3-5/h3-12H,13H2,1-2H3;5-6H,3H2,1-2H3
InChIKeyBVYUJJLNAJPMDN-UHFFFAOYSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol?
The IUPAC name of (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol (CID 157479267) is (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol.
What is the SMILES notation for (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol?
The canonical SMILES for (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol is CC(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1.CC(C)(O)CO.
What is the InChIKey of (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol?
The InChIKey is BVYUJJLNAJPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C4H10O2/c1-18(2,22-17(20)15-11-7-4-8-12-15)13-21-16(19)14-9-5-3-6-10-14;1-4(2,6)3-5/h3-12H,13H2,1-2H3;5-6H,3H2,1-2H3.
What are the key properties of (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol?
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol has a molecular weight of 388.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol is sourced from PubChem (CID 157479267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).