1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate

C34H40O11 — CID 122417154

IUPAC1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)cc1)OC(=O)C=C
InChIInChI=1S/C34H40O11/c1-4-31(35)41-21-7-6-20-40-22-30(43-32(36)5-2)23-42-27-14-18-29(19-15-27)45-34(38)25-10-8-24(9-11-25)33(37)44-28-16-12-26(39-3)13-17-28/h4-5,12-19,24-25,30H,1-2,6-11,20-23H2,3H3
InChIKeyAKVYYXSGIYZKII-UHFFFAOYSA-N
MW624.68 g/mol
LogP5.02
Rot. Bonds18

About 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate

1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 122417154) has the molecular formula C34H40O11 and a molecular weight of 624.68 g/mol. Its IUPAC name is 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID122417154
Molecular FormulaC34H40O11
Molecular Weight624.68 g/mol
Exact Mass624.26
IUPAC Name1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)cc1)OC(=O)C=C
InChIInChI=1S/C34H40O11/c1-4-31(35)41-21-7-6-20-40-22-30(43-32(36)5-2)23-42-27-14-18-29(19-15-27)45-34(38)25-10-8-24(9-11-25)33(37)44-28-16-12-26(39-3)13-17-28/h4-5,12-19,24-25,30H,1-2,6-11,20-23H2,3H3
InChIKeyAKVYYXSGIYZKII-UHFFFAOYSA-N
XLogP5.02
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
CID 145312743
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 138672931

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 122417154) is 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOCC(COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3)CC2)cc1)OC(=O)C=C.
What is the InChIKey of 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is AKVYYXSGIYZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O11/c1-4-31(35)41-21-7-6-20-40-22-30(43-32(36)5-2)23-42-27-14-18-29(19-15-27)45-34(38)25-10-8-24(9-11-25)33(37)44-28-16-12-26(39-3)13-17-28/h4-5,12-19,24-25,30H,1-2,6-11,20-23H2,3H3.
What are the key properties of 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 624.68 g/mol, XLogP of 5.02, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 122417154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).