bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate

C56H62O12 — CID 158230739

IUPACbis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCC(=O)Oc1ccc(OCc2ccccc2)cc1.CC1CCC(C(=O)Oc2ccc(OCc3ccccc3)cc2)CC1.O=C(Oc1ccc(O)cc1)C1CCC(C(=O)Oc2ccc(O)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H24O3.C20H20O6.C15H14O3.2H2/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17;21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-12(16)18-15-9-7-14(8-10-15)17-11-13-5-3-2-4-6-13;;/h2-6,11-14,16,18H,7-10,15H2,1H3;5-14,21-22H,1-4H2;2-10H,11H2,1H3;2*1H
InChIKeyGEITYFMGZRUPRB-UHFFFAOYSA-N
MW927.10 g/mol
LogP12.10
Rot. Bonds13

About bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate

bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 158230739) has the molecular formula C56H62O12 and a molecular weight of 927.10 g/mol. Its IUPAC name is bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID158230739
Molecular FormulaC56H62O12
Molecular Weight927.10 g/mol
Exact Mass926.42
IUPAC Namebis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCC(=O)Oc1ccc(OCc2ccccc2)cc1.CC1CCC(C(=O)Oc2ccc(OCc3ccccc3)cc2)CC1.O=C(Oc1ccc(O)cc1)C1CCC(C(=O)Oc2ccc(O)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H24O3.C20H20O6.C15H14O3.2H2/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17;21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-12(16)18-15-9-7-14(8-10-15)17-11-13-5-3-2-4-6-13;;/h2-6,11-14,16,18H,7-10,15H2,1H3;5-14,21-22H,1-4H2;2-10H,11H2,1H3;2*1H
InChIKeyGEITYFMGZRUPRB-UHFFFAOYSA-N
XLogP12.10
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.10
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate (CID 158230739) is bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate is CC(=O)Oc1ccc(OCc2ccccc2)cc1.CC1CCC(C(=O)Oc2ccc(OCc3ccccc3)cc2)CC1.O=C(Oc1ccc(O)cc1)C1CCC(C(=O)Oc2ccc(O)cc2)CC1.[H][H].[H][H].
What is the InChIKey of bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is GEITYFMGZRUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C20H20O6.C15H14O3.2H2/c1-16-7-9-18(10-8-16)21(22)24-20-13-11-19(12-14-20)23-15-17-5-3-2-4-6-17;21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18;1-12(16)18-15-9-7-14(8-10-15)17-11-13-5-3-2-4-6-13;;/h2-6,11-14,16,18H,7-10,15H2,1H3;5-14,21-22H,1-4H2;2-10H,11H2,1H3;2*1H.
What are the key properties of bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate?
bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 927.10 g/mol, XLogP of 12.10, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 158230739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).