2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate

C35H40O8 — CID 170234133

IUPAC2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate
SMILESCCC(C)(CC(C)OC(=O)c1ccccc1C(=O)OC(C)(C)C(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C35H40O8/c1-7-35(6,43-31(37)27-18-12-9-13-19-27)22-25(3)41-32(38)28-20-14-15-21-29(28)33(39)42-34(4,5)24(2)23-40-30(36)26-16-10-8-11-17-26/h8-21,24-25H,7,22-23H2,1-6H3
InChIKeyVBEWFAZTSSDKAL-UHFFFAOYSA-N
MW588.70 g/mol
LogP7.08
Rot. Bonds13

About 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate

2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate (PubChem CID 170234133) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate
PubChem CID170234133
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate
SMILESCCC(C)(CC(C)OC(=O)c1ccccc1C(=O)OC(C)(C)C(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C35H40O8/c1-7-35(6,43-31(37)27-18-12-9-13-19-27)22-25(3)41-32(38)28-20-14-15-21-29(28)33(39)42-34(4,5)24(2)23-40-30(36)26-16-10-8-11-17-26/h8-21,24-25H,7,22-23H2,1-6H3
InChIKeyVBEWFAZTSSDKAL-UHFFFAOYSA-N
XLogP7.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
2,2,4-trimethylpentyl benzoate
CID 146500869
(6-hydroxy-3-methylhexan-3-yl) 2-benzoylbenzoate
CID 142234812
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride
CID 67107729
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate (CID 170234133) is 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate is CCC(C)(CC(C)OC(=O)c1ccccc1C(=O)OC(C)(C)C(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate?
The InChIKey is VBEWFAZTSSDKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8/c1-7-35(6,43-31(37)27-18-12-9-13-19-27)22-25(3)41-32(38)28-20-14-15-21-29(28)33(39)42-34(4,5)24(2)23-40-30(36)26-16-10-8-11-17-26/h8-21,24-25H,7,22-23H2,1-6H3.
What are the key properties of 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate?
2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate has a molecular weight of 588.70 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 170234133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).