[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate

C30H36O8 — CID 153066208

IUPAC[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C30H36O8/c1-3-28(31)36-21-7-5-4-6-20-35-25-14-10-23(11-15-25)30(33)38-27-18-16-26(17-19-27)37-29(32)22-8-12-24(34-2)13-9-22/h3,8-9,12-13,16-19,23,25H,1,4-7,10-11,14-15,20-21H2,2H3
InChIKeyVKKVVGPUZBHSDT-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.68
Rot. Bonds14

About [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate

[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate (PubChem CID 153066208) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
PubChem CID153066208
Molecular FormulaC30H36O8
Molecular Weight524.61 g/mol
Exact Mass524.24
IUPAC Name[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C30H36O8/c1-3-28(31)36-21-7-5-4-6-20-35-25-14-10-23(11-15-25)30(33)38-27-18-16-26(17-19-27)37-29(32)22-8-12-24(34-2)13-9-22/h3,8-9,12-13,16-19,23,25H,1,4-7,10-11,14-15,20-21H2,2H3
InChIKeyVKKVVGPUZBHSDT-UHFFFAOYSA-N
XLogP5.68
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
CID 142363253
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate (CID 153066208) is [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate is C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The InChIKey is VKKVVGPUZBHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O8/c1-3-28(31)36-21-7-5-4-6-20-35-25-14-10-23(11-15-25)30(33)38-27-18-16-26(17-19-27)37-29(32)22-8-12-24(34-2)13-9-22/h3,8-9,12-13,16-19,23,25H,1,4-7,10-11,14-15,20-21H2,2H3.
What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate has a molecular weight of 524.61 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 153066208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).