[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate

C35H46O6 — CID 118528796

IUPAC[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H46O6/c1-3-5-6-9-12-28-16-22-31(23-17-28)40-35(38)30-20-24-32(25-21-30)41-34(37)29-18-14-27(15-19-29)13-10-7-8-11-26-39-33(36)4-2/h4,14-19,22-23,30,32H,2-3,5-13,20-21,24-26H2,1H3
InChIKeyZCTZHJBZLCIRNL-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.96
Rot. Bonds17

About [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate

[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate (PubChem CID 118528796) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate.

Molecular Properties

Compound Name[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
PubChem CID118528796
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H46O6/c1-3-5-6-9-12-28-16-22-31(23-17-28)40-35(38)30-20-24-32(25-21-30)41-34(37)29-18-14-27(15-19-29)13-10-7-8-11-26-39-33(36)4-2/h4,14-19,22-23,30,32H,2-3,5-13,20-21,24-26H2,1H3
InChIKeyZCTZHJBZLCIRNL-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

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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
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
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-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
bis(4-ethoxycarbonylphenyl) but-2-ynedioate;bis(4-heptoxycarbonylphenyl) but-2-enedioate;bis(4-heptoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-heptylphenyl) but-2-enedioate;bis(4-heptylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-hexoxyphenyl) but-2-enedioate;bis(4-methoxyphenyl) but-2-ynedioate;[4-(4-hexanoyloxybenzoyl)oxycyclohexyl] 4-hexanoyloxybenzoate;[4-(4-octanoyloxybenzoyl)oxycyclohexyl] 4-octanoyloxybenzoate
CID 158951272
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The IUPAC name of [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate (CID 118528796) is [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate.
What is the SMILES notation for [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The canonical SMILES for [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate is C=CC(=O)OCCCCCCc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(CCCCCC)cc3)CC2)cc1.
What is the InChIKey of [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
The InChIKey is ZCTZHJBZLCIRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-3-5-6-9-12-28-16-22-31(23-17-28)40-35(38)30-20-24-32(25-21-30)41-34(37)29-18-14-27(15-19-29)13-10-7-8-11-26-39-33(36)4-2/h4,14-19,22-23,30,32H,2-3,5-13,20-21,24-26H2,1H3.
What are the key properties of [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate?
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate 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 [4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate is sourced from PubChem (CID 118528796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).