6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate

C29H42O6 — CID 145217211

IUPAC6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCCCOC(=O)C=C)CO2)cc1
InChIInChI=1S/C29H42O6/c1-3-28(30)33-21-11-6-5-9-13-24-14-19-27(35-23-24)25-15-17-26(18-16-25)32-20-10-7-8-12-22-34-29(31)4-2/h3-4,15-18,24,27H,1-2,5-14,19-23H2
InChIKeyAQFYOQCJFAZDNF-UHFFFAOYSA-N
MW486.65 g/mol
LogP6.50
Rot. Bonds18

About 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate

6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate (PubChem CID 145217211) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
PubChem CID145217211
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCCCOC(=O)C=C)CO2)cc1
InChIInChI=1S/C29H42O6/c1-3-28(30)33-21-11-6-5-9-13-24-14-19-27(35-23-24)25-15-17-26(18-16-25)32-20-10-7-8-12-22-34-29(31)4-2/h3-4,15-18,24,27H,1-2,5-14,19-23H2
InChIKeyAQFYOQCJFAZDNF-UHFFFAOYSA-N
XLogP6.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.50
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'}

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Related Compounds

5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate?
The IUPAC name of 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate (CID 145217211) is 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate?
The canonical SMILES for 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C2CCC(CCCCCCOC(=O)C=C)CO2)cc1.
What is the InChIKey of 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate?
The InChIKey is AQFYOQCJFAZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-3-28(30)33-21-11-6-5-9-13-24-14-19-27(35-23-24)25-15-17-26(18-16-25)32-20-10-7-8-12-22-34-29(31)4-2/h3-4,15-18,24,27H,1-2,5-14,19-23H2.
What are the key properties of 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate?
6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate has a molecular weight of 486.65 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate is sourced from PubChem (CID 145217211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).