bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol

C87H136Cl2O15 — CID 162172307

IUPACbis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol
SMILESC.C.C.C.CC.CC.CC.CC.CC.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)cc1.O=C(Cl)C1CCC(C(=O)Cl)CC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.4CH4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2;1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-2-4-7(8)5-3-6;5*1-2;;;;/h9-12,17-20,23-24H,3-8,13-16H2,1-2H3;3-6,11-14,17-18H,7-10H2,1-2H3;5-6H,1-4H2;5-6H,1-4H2,(H,9,10)(H,11,12);2-5,8H,1H3;5*1-2H3;4*1H4
InChIKeyZNYKOGCHCQJMLV-UHFFFAOYSA-N
MW1492.94 g/mol
LogP23.97
Rot. Bonds18

About bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol

bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol (PubChem CID 162172307) has the molecular formula C87H136Cl2O15 and a molecular weight of 1492.94 g/mol. Its IUPAC name is bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol.

Molecular Properties

Compound Namebis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol
PubChem CID162172307
Molecular FormulaC87H136Cl2O15
Molecular Weight1492.94 g/mol
Exact Mass1490.93
IUPAC Namebis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol
SMILESC.C.C.C.CC.CC.CC.CC.CC.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)cc1.O=C(Cl)C1CCC(C(=O)Cl)CC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.4CH4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2;1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-2-4-7(8)5-3-6;5*1-2;;;;/h9-12,17-20,23-24H,3-8,13-16H2,1-2H3;3-6,11-14,17-18H,7-10H2,1-2H3;5-6H,1-4H2;5-6H,1-4H2,(H,9,10)(H,11,12);2-5,8H,1H3;5*1-2H3;4*1H4
InChIKeyZNYKOGCHCQJMLV-UHFFFAOYSA-N
XLogP23.97
TPSA234.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.94
LogP ≤ 523.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol with MolForge

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Related Compounds

bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol;hydroiodide
CID 157417968
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658290
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
4-butylphenol;propanoic acid
CID 70308169
CID 159386596
CID 159386596
bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(3-methylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-pentylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-propan-2-ylphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159965269
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352

Frequently Asked Questions

What is the IUPAC name of bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol?
The IUPAC name of bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol (CID 162172307) is bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol.
What is the SMILES notation for bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol?
The canonical SMILES for bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol is C.C.C.C.CC.CC.CC.CC.CC.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)cc1.O=C(Cl)C1CCC(C(=O)Cl)CC1.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol?
The InChIKey is ZNYKOGCHCQJMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.4CH4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2;1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-2-4-7(8)5-3-6;5*1-2;;;;/h9-12,17-20,23-24H,3-8,13-16H2,1-2H3;3-6,11-14,17-18H,7-10H2,1-2H3;5-6H,1-4H2;5-6H,1-4H2,(H,9,10)(H,11,12);2-5,8H,1H3;5*1-2H3;4*1H4.
What are the key properties of bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol?
bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol has a molecular weight of 1492.94 g/mol, XLogP of 23.97, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol is sourced from PubChem (CID 162172307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).