1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate

C35H46O6 — CID 59386500

IUPAC1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H46O6/c1-3-5-6-9-12-27-14-22-31(23-15-27)40-34(37)29-18-20-30(21-19-29)35(38)41-32-24-16-28(17-25-32)13-10-7-8-11-26-39-33(36)4-2/h4,14-17,22-25,29-30H,2-3,5-13,18-21,26H2,1H3
InChIKeyFLIRXCVVHVPUFP-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.96
Rot. Bonds17

About 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate

1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 59386500) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID59386500
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H46O6/c1-3-5-6-9-12-27-14-22-31(23-15-27)40-34(37)29-18-20-30(21-19-29)35(38)41-32-24-16-28(17-25-32)13-10-7-8-11-26-39-33(36)4-2/h4,14-17,22-25,29-30H,2-3,5-13,18-21,26H2,1H3
InChIKeyFLIRXCVVHVPUFP-UHFFFAOYSA-N
XLogP7.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 163575365
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 59386500) is 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1.
What is the InChIKey of 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is FLIRXCVVHVPUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-3-5-6-9-12-27-14-22-31(23-15-27)40-34(37)29-18-20-30(21-19-29)35(38)41-32-24-16-28(17-25-32)13-10-7-8-11-26-39-33(36)4-2/h4,14-17,22-25,29-30H,2-3,5-13,18-21,26H2,1H3.
What are the key properties of 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 562.75 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 59386500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).