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

C106H140O16 — CID 159965269

IUPACbis(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
SMILESCC(C)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(C)C)cc3)CC2)cc1.CCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCC)cc3)CC2)cc1.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1cccc(OC(=O)C2CCC(C(=O)Oc3cccc(C)c3)CC2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H40O4.C28H36O4.C26H32O4.C22H24O4.4H2/c1-3-5-7-9-23-11-19-27(20-12-23)33-29(31)25-15-17-26(18-16-25)30(32)34-28-21-13-24(14-22-28)10-8-6-4-2;1-3-5-7-21-9-17-25(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;1-17(2)19-9-13-23(14-10-19)29-25(27)21-5-7-22(8-6-21)26(28)30-24-15-11-20(12-16-24)18(3)4;1-15-5-3-7-19(13-15)25-21(23)17-9-11-18(12-10-17)22(24)26-20-8-4-6-16(2)14-20;;;;/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3;9-12,17-20,23-24H,3-8,13-16H2,1-2H3;9-18,21-22H,5-8H2,1-4H3;3-8,13-14,17-18H,9-12H2,1-2H3;4*1H
InChIKeyODVTWPQEOCFIBK-UHFFFAOYSA-N
MW1670.27 g/mol
LogP26.01
Rot. Bonds32

About 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

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 (PubChem CID 159965269) has the molecular formula C106H140O16 and a molecular weight of 1670.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159965269
Molecular FormulaC106H140O16
Molecular Weight1670.27 g/mol
Exact Mass1669.01
IUPAC Namebis(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
SMILESCC(C)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(C)C)cc3)CC2)cc1.CCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCC)cc3)CC2)cc1.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1cccc(OC(=O)C2CCC(C(=O)Oc3cccc(C)c3)CC2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H40O4.C28H36O4.C26H32O4.C22H24O4.4H2/c1-3-5-7-9-23-11-19-27(20-12-23)33-29(31)25-15-17-26(18-16-25)30(32)34-28-21-13-24(14-22-28)10-8-6-4-2;1-3-5-7-21-9-17-25(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;1-17(2)19-9-13-23(14-10-19)29-25(27)21-5-7-22(8-6-21)26(28)30-24-15-11-20(12-16-24)18(3)4;1-15-5-3-7-19(13-15)25-21(23)17-9-11-18(12-10-17)22(24)26-20-8-4-6-16(2)14-20;;;;/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3;9-12,17-20,23-24H,3-8,13-16H2,1-2H3;9-18,21-22H,5-8H2,1-4H3;3-8,13-14,17-18H,9-12H2,1-2H3;4*1H
InChIKeyODVTWPQEOCFIBK-UHFFFAOYSA-N
XLogP26.01
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.27
LogP ≤ 526.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
CID 159386596
CID 159386596
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 102533321
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658290
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-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(C)C)cc3)CC2)cc1.CCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCC)cc3)CC2)cc1.CCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCC)cc3)CC2)cc1.Cc1cccc(OC(=O)C2CCC(C(=O)Oc3cccc(C)c3)CC2)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is ODVTWPQEOCFIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4.C28H36O4.C26H32O4.C22H24O4.4H2/c1-3-5-7-9-23-11-19-27(20-12-23)33-29(31)25-15-17-26(18-16-25)30(32)34-28-21-13-24(14-22-28)10-8-6-4-2;1-3-5-7-21-9-17-25(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;1-17(2)19-9-13-23(14-10-19)29-25(27)21-5-7-22(8-6-21)26(28)30-24-15-11-20(12-16-24)18(3)4;1-15-5-3-7-19(13-15)25-21(23)17-9-11-18(12-10-17)22(24)26-20-8-4-6-16(2)14-20;;;;/h11-14,19-22,25-26H,3-10,15-18H2,1-2H3;9-12,17-20,23-24H,3-8,13-16H2,1-2H3;9-18,21-22H,5-8H2,1-4H3;3-8,13-14,17-18H,9-12H2,1-2H3;4*1H.
What are the key properties of 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?
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 has a molecular weight of 1670.27 g/mol, XLogP of 26.01, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159965269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).