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

C89H145Cl2IO15 — CID 157417968

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;hydroiodide
SMILESC.C.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.I.O=C(Cl)C1CCC(C(=O)Cl)CC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.6CH4.HI/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;6*1H4;1H
InChIKeyYNLONWNICCZOKP-UHFFFAOYSA-N
MW1652.93 g/mol
LogP25.86
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;hydroiodide

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 (PubChem CID 157417968) has the molecular formula C89H145Cl2IO15 and a molecular weight of 1652.93 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;hydroiodide.

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;hydroiodide
PubChem CID157417968
Molecular FormulaC89H145Cl2IO15
Molecular Weight1652.93 g/mol
Exact Mass1650.90
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;hydroiodide
SMILESC.C.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.I.O=C(Cl)C1CCC(C(=O)Cl)CC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.6CH4.HI/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;6*1H4;1H
InChIKeyYNLONWNICCZOKP-UHFFFAOYSA-N
XLogP25.86
TPSA234.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.93
LogP ≤ 525.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 162172307
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;hydroiodide?
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;hydroiodide (CID 157417968) 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;hydroiodide.
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;hydroiodide?
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;hydroiodide is C.C.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.I.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;hydroiodide?
The InChIKey is YNLONWNICCZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4.C22H24O4.C8H10Cl2O2.C8H12O4.C7H8O.5C2H6.6CH4.HI/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;6*1H4;1H.
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;hydroiodide?
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 has a molecular weight of 1652.93 g/mol, XLogP of 25.86, 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;hydroiodide is sourced from PubChem (CID 157417968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).