[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

C36H53IO8 — CID 134572215

IUPAC[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCCC)CC3)c(I)c2)CC1
InChIInChI=1S/C36H53IO8/c1-3-5-6-7-10-23-41-30-19-15-28(16-20-30)36(40)45-33-22-21-31(26-32(33)37)44-35(39)27-13-17-29(18-14-27)42-24-11-8-9-12-25-43-34(38)4-2/h4,21-22,26-30H,2-3,5-20,23-25H2,1H3
InChIKeyKNGGRZJMKPJATG-UHFFFAOYSA-N
MW740.72 g/mol
LogP8.51
Rot. Bonds20

About [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (PubChem CID 134572215) has the molecular formula C36H53IO8 and a molecular weight of 740.72 g/mol. Its IUPAC name is [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
PubChem CID134572215
Molecular FormulaC36H53IO8
Molecular Weight740.72 g/mol
Exact Mass740.28
IUPAC Name[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCCC)CC3)c(I)c2)CC1
InChIInChI=1S/C36H53IO8/c1-3-5-6-7-10-23-41-30-19-15-28(16-20-30)36(40)45-33-22-21-31(26-32(33)37)44-35(39)27-13-17-29(18-14-27)42-24-11-8-9-12-25-43-34(38)4-2/h4,21-22,26-30H,2-3,5-20,23-25H2,1H3
InChIKeyKNGGRZJMKPJATG-UHFFFAOYSA-N
XLogP8.51
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
CID 145493654
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 130281278
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
CID 142363253

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (CID 134572215) is [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCCC)CC3)c(I)c2)CC1.
What is the InChIKey of [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The InChIKey is KNGGRZJMKPJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53IO8/c1-3-5-6-7-10-23-41-30-19-15-28(16-20-30)36(40)45-33-22-21-31(26-32(33)37)44-35(39)27-13-17-29(18-14-27)42-24-11-8-9-12-25-43-34(38)4-2/h4,21-22,26-30H,2-3,5-20,23-25H2,1H3.
What are the key properties of [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate has a molecular weight of 740.72 g/mol, XLogP of 8.51, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 134572215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).