[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate

C36H50O8 — CID 142363253

IUPAC[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC(=C)/C=C\C(=C)OC(=O)c2ccc(OCCCCCCC)cc2)CC1
InChIInChI=1S/C36H50O8/c1-5-7-8-9-12-25-40-32-21-17-30(18-22-32)35(38)43-28(3)15-16-29(4)44-36(39)31-19-23-33(24-20-31)41-26-13-10-11-14-27-42-34(37)6-2/h6,15-18,21-22,31,33H,2-5,7-14,19-20,23-27H2,1H3/b16-15-
InChIKeyNDEVHJZPUAWQLK-NXVVXOECSA-N
MW610.79 g/mol
LogP8.18
Rot. Bonds22

About [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate

[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate (PubChem CID 142363253) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
PubChem CID142363253
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC(=C)/C=C\C(=C)OC(=O)c2ccc(OCCCCCCC)cc2)CC1
InChIInChI=1S/C36H50O8/c1-5-7-8-9-12-25-40-32-21-17-30(18-22-32)35(38)43-28(3)15-16-29(4)44-36(39)31-19-23-33(24-20-31)41-26-13-10-11-14-27-42-34(37)6-2/h6,15-18,21-22,31,33H,2-5,7-14,19-20,23-27H2,1H3/b16-15-
InChIKeyNDEVHJZPUAWQLK-NXVVXOECSA-N
XLogP8.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
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-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
bis(bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);ethane;[4-(4-hexoxycyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;bis(1-O-(4-hexylphenyl) 4-O-[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);bis([4-(4-pentylcyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate);[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 161042162
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494

Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate?
The IUPAC name of [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate (CID 142363253) is [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate.
What is the SMILES notation for [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate?
The canonical SMILES for [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate is C=CC(=O)OCCCCCCOC1CCC(C(=O)OC(=C)/C=C\C(=C)OC(=O)c2ccc(OCCCCCCC)cc2)CC1.
What is the InChIKey of [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate?
The InChIKey is NDEVHJZPUAWQLK-NXVVXOECSA-N. The full InChI is InChI=1S/C36H50O8/c1-5-7-8-9-12-25-40-32-21-17-30(18-22-32)35(38)43-28(3)15-16-29(4)44-36(39)31-19-23-33(24-20-31)41-26-13-10-11-14-27-42-34(37)6-2/h6,15-18,21-22,31,33H,2-5,7-14,19-20,23-27H2,1H3/b16-15-.
What are the key properties of [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate?
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate has a molecular weight of 610.79 g/mol, XLogP of 8.18, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate is sourced from PubChem (CID 142363253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).