6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate

C26H30O5 — CID 15451984

IUPAC6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)OCCCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H30O5/c1-4-17-29-24-15-13-22(14-16-24)21-9-11-23(12-10-21)26(28)31-19-8-6-5-7-18-30-25(27)20(2)3/h4,9-16H,1-2,5-8,17-19H2,3H3
InChIKeyFEUSXCSMSLUHDO-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.75
Rot. Bonds13

About 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate

6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate (PubChem CID 15451984) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
PubChem CID15451984
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)OCCCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H30O5/c1-4-17-29-24-15-13-22(14-16-24)21-9-11-23(12-10-21)26(28)31-19-8-6-5-7-18-30-25(27)20(2)3/h4,9-16H,1-2,5-8,17-19H2,3H3
InChIKeyFEUSXCSMSLUHDO-UHFFFAOYSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate (CID 15451984) is 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate is C=CCOc1ccc(-c2ccc(C(=O)OCCCCCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate?
The InChIKey is FEUSXCSMSLUHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-4-17-29-24-15-13-22(14-16-24)21-9-11-23(12-10-21)26(28)31-19-8-6-5-7-18-30-25(27)20(2)3/h4,9-16H,1-2,5-8,17-19H2,3H3.
What are the key properties of 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate?
6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate has a molecular weight of 422.52 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate is sourced from PubChem (CID 15451984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).