4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

C49H64O8 — CID 122413856

IUPAC4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(C#Cc4ccccc4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C49H64O8/c1-3-5-9-14-38-17-19-39(20-18-38)40-30-33-49(34-31-40,32-29-37-15-10-8-11-16-37)57-48(53)43-25-27-44(28-26-43)56-47(52)42-23-21-41(22-24-42)46(51)55-36-13-7-6-12-35-54-45(50)4-2/h4,8,10-11,15-16,25-28,38-42H,2-3,5-7,9,12-14,17-24,30-31,33-36H2,1H3
InChIKeyJZQLXNYELXBDNE-UHFFFAOYSA-N
MW781.04 g/mol
LogP10.76
Rot. Bonds18

About 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 122413856) has the molecular formula C49H64O8 and a molecular weight of 781.04 g/mol. Its IUPAC name is 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID122413856
Molecular FormulaC49H64O8
Molecular Weight781.04 g/mol
Exact Mass780.46
IUPAC Name4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(C#Cc4ccccc4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C49H64O8/c1-3-5-9-14-38-17-19-39(20-18-38)40-30-33-49(34-31-40,32-29-37-15-10-8-11-16-37)57-48(53)43-25-27-44(28-26-43)56-47(52)42-23-21-41(22-24-42)46(51)55-36-13-7-6-12-35-54-45(50)4-2/h4,8,10-11,15-16,25-28,38-42H,2-3,5-7,9,12-14,17-24,30-31,33-36H2,1H3
InChIKeyJZQLXNYELXBDNE-UHFFFAOYSA-N
XLogP10.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-butyl 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] cyclohexane-1,4-dicarboxylate
CID 122413838
4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157233960
4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate
CID 135223895
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
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-[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
4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 135223889
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
[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
4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate
CID 121480464

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (CID 122413856) is 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(C#Cc4ccccc4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)CC1.
What is the InChIKey of 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is JZQLXNYELXBDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64O8/c1-3-5-9-14-38-17-19-39(20-18-38)40-30-33-49(34-31-40,32-29-37-15-10-8-11-16-37)57-48(53)43-25-27-44(28-26-43)56-47(52)42-23-21-41(22-24-42)46(51)55-36-13-7-6-12-35-54-45(50)4-2/h4,8,10-11,15-16,25-28,38-42H,2-3,5-7,9,12-14,17-24,30-31,33-36H2,1H3.
What are the key properties of 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 781.04 g/mol, XLogP of 10.76, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 122413856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).