[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate

C69H86O14 — CID 91034421

IUPAC[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)Oc1ccc(C(C)(C)C2CCC(C)(c3ccc(OCC(C)OC(=O)C=C)cc3)CC2)cc1.C=CC(=O)OCCCCCC(=O)Oc1ccc(C2(C)CCC(C(C)(C)c3ccc(OC(=O)OC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C35H42O8.C34H44O6/c1-6-30(36)40-24-10-8-9-11-32(38)41-28-18-14-27(15-19-28)35(5)22-20-26(21-23-35)34(3,4)25-12-16-29(17-13-25)42-33(39)43-31(37)7-2;1-8-31(35)38-23-24(3)39-30-16-10-26(11-17-30)33(5,6)27-18-20-34(7,21-19-27)28-12-14-29(15-13-28)37-22-25(4)40-32(36)9-2/h6-7,12-19,26H,1-2,8-11,20-24H2,3-5H3;8-17,24-25,27H,1-2,18-23H2,3-7H3
InChIKeyBJKDSTNTPZOLDZ-UHFFFAOYSA-N
MW1139.43 g/mol
LogP14.64
Rot. Bonds26

About [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate

[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate (PubChem CID 91034421) has the molecular formula C69H86O14 and a molecular weight of 1139.43 g/mol. Its IUPAC name is [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate
PubChem CID91034421
Molecular FormulaC69H86O14
Molecular Weight1139.43 g/mol
Exact Mass1138.60
IUPAC Name[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)Oc1ccc(C(C)(C)C2CCC(C)(c3ccc(OCC(C)OC(=O)C=C)cc3)CC2)cc1.C=CC(=O)OCCCCCC(=O)Oc1ccc(C2(C)CCC(C(C)(C)c3ccc(OC(=O)OC(=O)C=C)cc3)CC2)cc1
InChIInChI=1S/C35H42O8.C34H44O6/c1-6-30(36)40-24-10-8-9-11-32(38)41-28-18-14-27(15-19-28)35(5)22-20-26(21-23-35)34(3,4)25-12-16-29(17-13-25)42-33(39)43-31(37)7-2;1-8-31(35)38-23-24(3)39-30-16-10-26(11-17-30)33(5,6)27-18-20-34(7,21-19-27)28-12-14-29(15-13-28)37-22-25(4)40-32(36)9-2/h6-7,12-19,26H,1-2,8-11,20-24H2,3-5H3;8-17,24-25,27H,1-2,18-23H2,3-7H3
InChIKeyBJKDSTNTPZOLDZ-UHFFFAOYSA-N
XLogP14.64
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.43
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate with MolForge

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Related Compounds

[4-[2-[4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] 6-prop-2-enoyloxyhexanoate;1-[4-[2-[4-[2-[4-(2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl prop-2-enoate
CID 90824743
[4-[2-[3-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] 6-prop-2-enoyloxyhexanoate;1-[4-[2-[3-[2-[4-(2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl prop-2-enoate
CID 91309274
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
CID 134236400
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58982824
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447

Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate?
The IUPAC name of [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate (CID 91034421) is [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCC(C)Oc1ccc(C(C)(C)C2CCC(C)(c3ccc(OCC(C)OC(=O)C=C)cc3)CC2)cc1.C=CC(=O)OCCCCCC(=O)Oc1ccc(C2(C)CCC(C(C)(C)c3ccc(OC(=O)OC(=O)C=C)cc3)CC2)cc1.
What is the InChIKey of [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate?
The InChIKey is BJKDSTNTPZOLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O8.C34H44O6/c1-6-30(36)40-24-10-8-9-11-32(38)41-28-18-14-27(15-19-28)35(5)22-20-26(21-23-35)34(3,4)25-12-16-29(17-13-25)42-33(39)43-31(37)7-2;1-8-31(35)38-23-24(3)39-30-16-10-26(11-17-30)33(5,6)27-18-20-34(7,21-19-27)28-12-14-29(15-13-28)37-22-25(4)40-32(36)9-2/h6-7,12-19,26H,1-2,8-11,20-24H2,3-5H3;8-17,24-25,27H,1-2,18-23H2,3-7H3.
What are the key properties of [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate?
[4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate has a molecular weight of 1139.43 g/mol, XLogP of 14.64, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]cyclohexyl]phenyl] 6-prop-2-enoyloxyhexanoate;2-[4-[2-[4-methyl-4-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]propan-2-yl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 91034421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).