4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate

C50H78O6 — CID 89069472

IUPAC4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC1(c2ccc(C3(OCCCCOC(=O)C=C)CCC(C4CCC(CCC)CC4)CC3)cc2)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C50H78O6/c1-5-13-39-15-19-41(20-16-39)43-27-31-49(32-28-43,55-37-11-9-35-53-47(51)7-3)45-23-25-46(26-24-45)50(56-38-12-10-36-54-48(52)8-4)33-29-44(30-34-50)42-21-17-40(14-6-2)18-22-42/h7-8,23-26,39-44H,3-6,9-22,27-38H2,1-2H3
InChIKeyMVBRTAPMBBNJIZ-UHFFFAOYSA-N
MW775.17 g/mol
LogP12.72
Rot. Bonds22

About 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate

4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate (PubChem CID 89069472) has the molecular formula C50H78O6 and a molecular weight of 775.17 g/mol. Its IUPAC name is 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
PubChem CID89069472
Molecular FormulaC50H78O6
Molecular Weight775.17 g/mol
Exact Mass774.58
IUPAC Name4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC1(c2ccc(C3(OCCCCOC(=O)C=C)CCC(C4CCC(CCC)CC4)CC3)cc2)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C50H78O6/c1-5-13-39-15-19-41(20-16-39)43-27-31-49(32-28-43,55-37-11-9-35-53-47(51)7-3)45-23-25-46(26-24-45)50(56-38-12-10-36-54-48(52)8-4)33-29-44(30-34-50)42-21-17-40(14-6-2)18-22-42/h7-8,23-26,39-44H,3-6,9-22,27-38H2,1-2H3
InChIKeyMVBRTAPMBBNJIZ-UHFFFAOYSA-N
XLogP12.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.17
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate with MolForge

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Related Compounds

[1-[4-[2-[1-[8-[1-[4-[1-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89196123
7-[4-[4-(1-isocyano-4-propylcyclohexyl)phenyl]phenyl]heptyl prop-2-enoate
CID 20721763
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate
CID 118047632
[1-[2-[7-[1-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]-9H-fluoren-2-yl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89069490
3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
CID 59309314
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
4-(2-methylprop-2-enoyloxy)butyl 4-propylcyclohexane-1-carboxylate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(4-propylcyclohexyl)cyclohexyl]ethyl 2-methylprop-2-enoate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-propylcyclohexane-1-carboxylate;2-[1-(2-prop-2-enoyloxyethyl)-4-(4-propylcyclohexyl)cyclohexyl]ethyl prop-2-enoate;2-[1-(2-prop-2-enoyloxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162094296
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate
CID 59475452

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate?
The IUPAC name of 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate (CID 89069472) is 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate.
What is the SMILES notation for 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate?
The canonical SMILES for 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate is C=CC(=O)OCCCCOC1(c2ccc(C3(OCCCCOC(=O)C=C)CCC(C4CCC(CCC)CC4)CC3)cc2)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate?
The InChIKey is MVBRTAPMBBNJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O6/c1-5-13-39-15-19-41(20-16-39)43-27-31-49(32-28-43,55-37-11-9-35-53-47(51)7-3)45-23-25-46(26-24-45)50(56-38-12-10-36-54-48(52)8-4)33-29-44(30-34-50)42-21-17-40(14-6-2)18-22-42/h7-8,23-26,39-44H,3-6,9-22,27-38H2,1-2H3.
What are the key properties of 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate?
4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate has a molecular weight of 775.17 g/mol, XLogP of 12.72, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate is sourced from PubChem (CID 89069472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).