3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate

C29H36O6 — CID 54224105

IUPAC3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
SMILESCC(C)=CCOC(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)OCC=C(C)C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-21(2)15-17-32-27(30)19-34-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)35-20-28(31)33-18-16-22(3)4/h7-16H,17-20H2,1-6H3
InChIKeyQEQPUEYJJVBIKY-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.79
Rot. Bonds12

About 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate

3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate (PubChem CID 54224105) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
PubChem CID54224105
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
SMILESCC(C)=CCOC(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)OCC=C(C)C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-21(2)15-17-32-27(30)19-34-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)35-20-28(31)33-18-16-22(3)4/h7-16H,17-20H2,1-6H3
InChIKeyQEQPUEYJJVBIKY-UHFFFAOYSA-N
XLogP5.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-2-enyl 2-(4-ethenylphenoxy)acetate
CID 19369048
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
carbamoyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 175567779
2-[4-[2-[4-(2-oxoethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 19379183
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate
CID 72737571
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855476
1-(2-methylprop-2-enoxy)-4-(2-phenylpropan-2-yl)benzene
CID 139631745

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate?
The IUPAC name of 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate (CID 54224105) is 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate.
What is the SMILES notation for 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate?
The canonical SMILES for 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate is CC(C)=CCOC(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)OCC=C(C)C)cc2)cc1.
What is the InChIKey of 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate?
The InChIKey is QEQPUEYJJVBIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-21(2)15-17-32-27(30)19-34-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)35-20-28(31)33-18-16-22(3)4/h7-16H,17-20H2,1-6H3.
What are the key properties of 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate?
3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate has a molecular weight of 480.60 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate is sourced from PubChem (CID 54224105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).