bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate

C110H132O28 — CID 158933803

IUPACbis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCCC)cc3)CC2)cc1.CCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCC)cc3)CC2)cc1.COC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OC)cc3)CC2)cc1.O=C(Oc1ccc(OCCO)cc1)C1CCC(C(=O)Oc2ccc(OCCO)cc2)CC1
InChIInChI=1S/C36H52O4.C26H28O8.C24H24O8.C24H28O8/c1-3-5-7-9-11-13-15-29-17-25-33(26-18-29)39-35(37)31-21-23-32(24-22-31)36(38)40-34-27-19-30(20-28-34)16-14-12-10-8-6-4-2;1-3-31-23(27)17-9-13-21(14-10-17)33-25(29)19-5-7-20(8-6-19)26(30)34-22-15-11-18(12-16-22)24(28)32-4-2;1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2;25-13-15-29-19-5-9-21(10-6-19)31-23(27)17-1-2-18(4-3-17)24(28)32-22-11-7-20(8-12-22)30-16-14-26/h17-20,25-28,31-32H,3-16,21-24H2,1-2H3;9-16,19-20H,3-8H2,1-2H3;7-14,17-18H,3-6H2,1-2H3;5-12,17-18,25-26H,1-4,13-16H2
InChIKeyJJJYMXIFEWVMED-UHFFFAOYSA-N
MW1902.24 g/mol
LogP20.49
Rot. Bonds42

About bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate

bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 158933803) has the molecular formula C110H132O28 and a molecular weight of 1902.24 g/mol. Its IUPAC name is bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID158933803
Molecular FormulaC110H132O28
Molecular Weight1902.24 g/mol
Exact Mass1900.89
IUPAC Namebis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCCC)cc3)CC2)cc1.CCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCC)cc3)CC2)cc1.COC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OC)cc3)CC2)cc1.O=C(Oc1ccc(OCCO)cc1)C1CCC(C(=O)Oc2ccc(OCCO)cc2)CC1
InChIInChI=1S/C36H52O4.C26H28O8.C24H24O8.C24H28O8/c1-3-5-7-9-11-13-15-29-17-25-33(26-18-29)39-35(37)31-21-23-32(24-22-31)36(38)40-34-27-19-30(20-28-34)16-14-12-10-8-6-4-2;1-3-31-23(27)17-9-13-21(14-10-17)33-25(29)19-5-7-20(8-6-19)26(30)34-22-15-11-18(12-16-22)24(28)32-4-2;1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2;25-13-15-29-19-5-9-21(10-6-19)31-23(27)17-1-2-18(4-3-17)24(28)32-22-11-7-20(8-12-22)30-16-14-26/h17-20,25-28,31-32H,3-16,21-24H2,1-2H3;9-16,19-20H,3-8H2,1-2H3;7-14,17-18H,3-6H2,1-2H3;5-12,17-18,25-26H,1-4,13-16H2
InChIKeyJJJYMXIFEWVMED-UHFFFAOYSA-N
XLogP20.49
TPSA374.52 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.24
LogP ≤ 520.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
bis(4-ethoxycarbonylphenyl) but-2-ynedioate;bis(4-heptoxycarbonylphenyl) but-2-enedioate;bis(4-heptoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-heptylphenyl) but-2-enedioate;bis(4-heptylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-hexoxyphenyl) but-2-enedioate;bis(4-methoxyphenyl) but-2-ynedioate;[4-(4-hexanoyloxybenzoyl)oxycyclohexyl] 4-hexanoyloxybenzoate;[4-(4-octanoyloxybenzoyl)oxycyclohexyl] 4-octanoyloxybenzoate
CID 158951272
CID 159386596
CID 159386596
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
ethyl 4-octylbenzoate
CID 19591720
bis(4-ethoxycarbonylphenyl) but-2-ynedioate;bis(4-ethylphenyl) but-2-ynedioate;bis(4-heptoxycarbonylphenyl) but-2-enedioate;bis(4-heptoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-heptylphenyl) but-2-enedioate;bis(4-heptylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-hexoxyphenyl) but-2-enedioate;bis(4-methoxyphenyl) but-2-ynedioate;bis(bis(4-methylphenyl) but-2-ynedioate);diphenyl but-2-ynedioate;[4-(4-ethylbenzoyl)oxycyclohexyl] 4-ethylbenzoate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate);bis([4-(4-methylbenzoyl)oxycyclohexyl] 4-methylbenzoate)
CID 159211886
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate (CID 158933803) is bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate is CCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCCC)cc3)CC2)cc1.CCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCC)cc3)CC2)cc1.COC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OC)cc3)CC2)cc1.O=C(Oc1ccc(OCCO)cc1)C1CCC(C(=O)Oc2ccc(OCCO)cc2)CC1.
What is the InChIKey of bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is JJJYMXIFEWVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O4.C26H28O8.C24H24O8.C24H28O8/c1-3-5-7-9-11-13-15-29-17-25-33(26-18-29)39-35(37)31-21-23-32(24-22-31)36(38)40-34-27-19-30(20-28-34)16-14-12-10-8-6-4-2;1-3-31-23(27)17-9-13-21(14-10-17)33-25(29)19-5-7-20(8-6-19)26(30)34-22-15-11-18(12-16-22)24(28)32-4-2;1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2;25-13-15-29-19-5-9-21(10-6-19)31-23(27)17-1-2-18(4-3-17)24(28)32-22-11-7-20(8-12-22)30-16-14-26/h17-20,25-28,31-32H,3-16,21-24H2,1-2H3;9-16,19-20H,3-8H2,1-2H3;7-14,17-18H,3-6H2,1-2H3;5-12,17-18,25-26H,1-4,13-16H2.
What are the key properties of bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate?
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1902.24 g/mol, XLogP of 20.49, 42 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 158933803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).