4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate

C96H102O28 — CID 162010668

IUPAC4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(O)CC3)cc2)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)CC3)cc2)cc1C.Oc1ccc(C2CCC(O)CC2)cc1
InChIInChI=1S/C36H36O10.C24H26O6.2C12H12O5.C12H16O2/c1-5-33(37)43-21-41-31-17-11-27(19-23(31)3)35(39)45-29-13-7-25(8-14-29)26-9-15-30(16-10-26)46-36(40)28-12-18-32(24(4)20-28)42-22-44-34(38)6-2;1-3-23(26)29-15-28-22-13-8-19(14-16(22)2)24(27)30-21-11-6-18(7-12-21)17-4-9-20(25)10-5-17;2*1-3-11(13)17-7-16-10-5-4-9(12(14)15)6-8(10)2;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h5-8,11-14,17-20,26,30H,1-2,9-10,15-16,21-22H2,3-4H3;3,6-8,11-14,17,20,25H,1,4-5,9-10,15H2,2H3;2*3-6H,1,7H2,2H3,(H,14,15);1-2,5-6,10,12-14H,3-4,7-8H2
InChIKeyYTKTXNBCSFZFNA-UHFFFAOYSA-N
MW1703.84 g/mol
LogP16.76
Rot. Bonds31

About 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate

4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 162010668) has the molecular formula C96H102O28 and a molecular weight of 1703.84 g/mol. Its IUPAC name is 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID162010668
Molecular FormulaC96H102O28
Molecular Weight1703.84 g/mol
Exact Mass1702.66
IUPAC Name4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(O)CC3)cc2)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)CC3)cc2)cc1C.Oc1ccc(C2CCC(O)CC2)cc1
InChIInChI=1S/C36H36O10.C24H26O6.2C12H12O5.C12H16O2/c1-5-33(37)43-21-41-31-17-11-27(19-23(31)3)35(39)45-29-13-7-25(8-14-29)26-9-15-30(16-10-26)46-36(40)28-12-18-32(24(4)20-28)42-22-44-34(38)6-2;1-3-23(26)29-15-28-22-13-8-19(14-16(22)2)24(27)30-21-11-6-18(7-12-21)17-4-9-20(25)10-5-17;2*1-3-11(13)17-7-16-10-5-4-9(12(14)15)6-8(10)2;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h5-8,11-14,17-20,26,30H,1-2,9-10,15-16,21-22H2,3-4H3;3,6-8,11-14,17,20,25H,1,4-5,9-10,15H2,2H3;2*3-6H,1,7H2,2H3,(H,14,15);1-2,5-6,10,12-14H,3-4,7-8H2
InChIKeyYTKTXNBCSFZFNA-UHFFFAOYSA-N
XLogP16.76
TPSA391.84 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.84
LogP ≤ 516.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate with MolForge

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Related Compounds

[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-ethylcyclohexyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-(4-ethyl-2-methylphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;(4-ethyl-2-methylphenyl) 6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxynaphthalene-2-carboxylate;[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-ethylbenzoate
CID 162006073
(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 59366305
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
CID 170355638
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate (CID 162010668) is 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)O)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(O)CC3)cc2)cc1C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)CC3)cc2)cc1C.Oc1ccc(C2CCC(O)CC2)cc1.
What is the InChIKey of 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is YTKTXNBCSFZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O10.C24H26O6.2C12H12O5.C12H16O2/c1-5-33(37)43-21-41-31-17-11-27(19-23(31)3)35(39)45-29-13-7-25(8-14-29)26-9-15-30(16-10-26)46-36(40)28-12-18-32(24(4)20-28)42-22-44-34(38)6-2;1-3-23(26)29-15-28-22-13-8-19(14-16(22)2)24(27)30-21-11-6-18(7-12-21)17-4-9-20(25)10-5-17;2*1-3-11(13)17-7-16-10-5-4-9(12(14)15)6-8(10)2;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h5-8,11-14,17-20,26,30H,1-2,9-10,15-16,21-22H2,3-4H3;3,6-8,11-14,17,20,25H,1,4-5,9-10,15H2,2H3;2*3-6H,1,7H2,2H3,(H,14,15);1-2,5-6,10,12-14H,3-4,7-8H2.
What are the key properties of 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate?
4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 1703.84 g/mol, XLogP of 16.76, 31 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxycyclohexyl)phenol;[4-(4-hydroxycyclohexyl)phenyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate;bis(3-methyl-4-(prop-2-enoyloxymethoxy)benzoic acid);[4-[4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]cyclohexyl] 3-methyl-4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 162010668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).