bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one

C46H54Cl2O13 — CID 161244328

IUPACbis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)ccc1O.CCCC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)CCC)c3)CC2)ccc1O.O=C(Cl)C1CCC(C(=O)Cl)CC1
InChIInChI=1S/C28H32O8.C10H12O3.C8H10Cl2O2/c1-3-5-23(29)21-15-19(11-13-25(21)31)35-27(33)17-7-9-18(10-8-17)28(34)36-20-12-14-26(32)22(16-20)24(30)6-4-2;1-2-3-9(12)8-6-7(11)4-5-10(8)13;9-7(11)5-1-2-6(4-3-5)8(10)12/h11-18,31-32H,3-10H2,1-2H3;4-6,11,13H,2-3H2,1H3;5-6H,1-4H2
InChIKeyVAKURQJZUMRNKS-UHFFFAOYSA-N
MW885.83 g/mol
LogP9.78
Rot. Bonds15

About bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one

bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one (PubChem CID 161244328) has the molecular formula C46H54Cl2O13 and a molecular weight of 885.83 g/mol. Its IUPAC name is bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Namebis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
PubChem CID161244328
Molecular FormulaC46H54Cl2O13
Molecular Weight885.83 g/mol
Exact Mass884.29
IUPAC Namebis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(O)ccc1O.CCCC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)CCC)c3)CC2)ccc1O.O=C(Cl)C1CCC(C(=O)Cl)CC1
InChIInChI=1S/C28H32O8.C10H12O3.C8H10Cl2O2/c1-3-5-23(29)21-15-19(11-13-25(21)31)35-27(33)17-7-9-18(10-8-17)28(34)36-20-12-14-26(32)22(16-20)24(30)6-4-2;1-2-3-9(12)8-6-7(11)4-5-10(8)13;9-7(11)5-1-2-6(4-3-5)8(10)12/h11-18,31-32H,3-10H2,1-2H3;4-6,11,13H,2-3H2,1H3;5-6H,1-4H2
InChIKeyVAKURQJZUMRNKS-UHFFFAOYSA-N
XLogP9.78
TPSA218.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.83
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one?
The IUPAC name of bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one (CID 161244328) is bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one.
What is the SMILES notation for bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one?
The canonical SMILES for bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one is CCCC(=O)c1cc(O)ccc1O.CCCC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)CCC)c3)CC2)ccc1O.O=C(Cl)C1CCC(C(=O)Cl)CC1.
What is the InChIKey of bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one?
The InChIKey is VAKURQJZUMRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8.C10H12O3.C8H10Cl2O2/c1-3-5-23(29)21-15-19(11-13-25(21)31)35-27(33)17-7-9-18(10-8-17)28(34)36-20-12-14-26(32)22(16-20)24(30)6-4-2;1-2-3-9(12)8-6-7(11)4-5-10(8)13;9-7(11)5-1-2-6(4-3-5)8(10)12/h11-18,31-32H,3-10H2,1-2H3;4-6,11,13H,2-3H2,1H3;5-6H,1-4H2.
What are the key properties of bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one?
bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one has a molecular weight of 885.83 g/mol, XLogP of 9.78, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one is sourced from PubChem (CID 161244328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).