[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

C114H166O12 — CID 89196123

IUPAC[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC2(c3ccc(C#CC4(OCCCCCCCCOC5(c6ccc(C7(OC(=O)c8ccc(OCCCCCCOC(=O)C=C)cc8)CCC(C8CCC(CCC)CC8)CC7)cc6)CCC(C6CCC(CCC)CC6)CC5)CCC(C5CCC(CCC)CC5)CC4)cc3)CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C114H166O12/c1-7-27-87-31-41-92(42-32-87)96-64-73-111(74-65-96,72-63-91-39-53-103(54-40-91)113(77-68-98(69-78-113)94-45-35-89(29-9-3)36-46-94)125-109(117)100-49-59-105(60-50-100)119-81-21-17-19-23-83-121-107(115)11-5)123-85-25-15-13-14-16-26-86-124-112(75-66-97(67-76-112)93-43-33-88(28-8-2)34-44-93)102-55-57-104(58-56-102)114(79-70-99(71-80-114)95-47-37-90(30-10-4)38-48-95)126-110(118)101-51-61-106(62-52-101)120-82-22-18-20-24-84-122-108(116)12-6/h11-12,39-40,49-62,87-90,92-99H,5-10,13-38,41-48,64-71,73-86H2,1-4H3
InChIKeySXXQKFAAHVFBIV-UHFFFAOYSA-N
MW1728.57 g/mol
LogP29.67
Rot. Bonds48

About [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

[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 (PubChem CID 89196123) has the molecular formula C114H166O12 and a molecular weight of 1728.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89196123
Molecular FormulaC114H166O12
Molecular Weight1728.57 g/mol
Exact Mass1727.24
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC2(c3ccc(C#CC4(OCCCCCCCCOC5(c6ccc(C7(OC(=O)c8ccc(OCCCCCCOC(=O)C=C)cc8)CCC(C8CCC(CCC)CC8)CC7)cc6)CCC(C6CCC(CCC)CC6)CC5)CCC(C5CCC(CCC)CC5)CC4)cc3)CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C114H166O12/c1-7-27-87-31-41-92(42-32-87)96-64-73-111(74-65-96,72-63-91-39-53-103(54-40-91)113(77-68-98(69-78-113)94-45-35-89(29-9-3)36-46-94)125-109(117)100-49-59-105(60-50-100)119-81-21-17-19-23-83-121-107(115)11-5)123-85-25-15-13-14-16-26-86-124-112(75-66-97(67-76-112)93-43-33-88(28-8-2)34-44-93)102-55-57-104(58-56-102)114(79-70-99(71-80-114)95-47-37-90(30-10-4)38-48-95)126-110(118)101-51-61-106(62-52-101)120-82-22-18-20-24-84-122-108(116)12-6/h11-12,39-40,49-62,87-90,92-99H,5-10,13-38,41-48,64-71,73-86H2,1-4H3
InChIKeySXXQKFAAHVFBIV-UHFFFAOYSA-N
XLogP29.67
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.57
LogP ≤ 529.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'triple_bond', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
CID 89069472
4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 122413856
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
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628
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-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCOc1ccc(C(=O)OC2(c3ccc(C#CC4(OCCCCCCCCOC5(c6ccc(C7(OC(=O)c8ccc(OCCCCCCOC(=O)C=C)cc8)CCC(C8CCC(CCC)CC8)CC7)cc6)CCC(C6CCC(CCC)CC6)CC5)CCC(C5CCC(CCC)CC5)CC4)cc3)CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of [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?
The InChIKey is SXXQKFAAHVFBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H166O12/c1-7-27-87-31-41-92(42-32-87)96-64-73-111(74-65-96,72-63-91-39-53-103(54-40-91)113(77-68-98(69-78-113)94-45-35-89(29-9-3)36-46-94)125-109(117)100-49-59-105(60-50-100)119-81-21-17-19-23-83-121-107(115)11-5)123-85-25-15-13-14-16-26-86-124-112(75-66-97(67-76-112)93-43-33-88(28-8-2)34-44-93)102-55-57-104(58-56-102)114(79-70-99(71-80-114)95-47-37-90(30-10-4)38-48-95)126-110(118)101-51-61-106(62-52-101)120-82-22-18-20-24-84-122-108(116)12-6/h11-12,39-40,49-62,87-90,92-99H,5-10,13-38,41-48,64-71,73-86H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 1728.57 g/mol, XLogP of 29.67, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89196123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).