bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate

C26H28O6 — CID 54538839

IUPACbis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate
SMILESCC(=O)c1ccccc1COC(=O)C1CCCC(C(=O)OCc2ccccc2C(C)=O)C1
InChIInChI=1S/C26H28O6/c1-17(27)23-12-5-3-8-21(23)15-31-25(29)19-10-7-11-20(14-19)26(30)32-16-22-9-4-6-13-24(22)18(2)28/h3-6,8-9,12-13,19-20H,7,10-11,14-16H2,1-2H3
InChIKeyZBROJEWNCASOKC-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.68
Rot. Bonds8

About bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate

bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate (PubChem CID 54538839) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate
PubChem CID54538839
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namebis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate
SMILESCC(=O)c1ccccc1COC(=O)C1CCCC(C(=O)OCc2ccccc2C(C)=O)C1
InChIInChI=1S/C26H28O6/c1-17(27)23-12-5-3-8-21(23)15-31-25(29)19-10-7-11-20(14-19)26(30)32-16-22-9-4-6-13-24(22)18(2)28/h3-6,8-9,12-13,19-20H,7,10-11,14-16H2,1-2H3
InChIKeyZBROJEWNCASOKC-UHFFFAOYSA-N
XLogP4.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
(2-methoxyphenyl)methyl cyclopentanecarboxylate
CID 78760103
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
(2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90747920
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
(4-fluoro-2-methylphenyl)methyl cyclobutanecarboxylate
CID 151248116
bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
(2,4-dichlorophenyl)methyl cyclobutanecarboxylate
CID 2374200
2-(cyclobutyloxymethyl)benzohydrazide
CID 63568933
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678

Frequently Asked Questions

What is the IUPAC name of bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate (CID 54538839) is bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate is CC(=O)c1ccccc1COC(=O)C1CCCC(C(=O)OCc2ccccc2C(C)=O)C1.
What is the InChIKey of bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate?
The InChIKey is ZBROJEWNCASOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-17(27)23-12-5-3-8-21(23)15-31-25(29)19-10-7-11-20(14-19)26(30)32-16-22-9-4-6-13-24(22)18(2)28/h3-6,8-9,12-13,19-20H,7,10-11,14-16H2,1-2H3.
What are the key properties of bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate?
bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate has a molecular weight of 436.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-acetylphenyl)methyl] cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 54538839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).