prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate

C29H36O6 — CID 89153345

IUPACprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate
SMILESC=CCOC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)OCC=C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-9-19-32-25(30)29(7,8)35-24-17-13-22(14-18-24)27(3,4)21-11-15-23(16-12-21)34-26(31)28(5,6)33-20-10-2/h9-18H,1-2,19-20H2,3-8H3
InChIKeyIKLQBWPXQZKESL-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.79
Rot. Bonds12

About prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate

prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate (PubChem CID 89153345) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate
PubChem CID89153345
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Nameprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate
SMILESC=CCOC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)OCC=C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-9-19-32-25(30)29(7,8)35-24-17-13-22(14-18-24)27(3,4)21-11-15-23(16-12-21)34-26(31)28(5,6)33-20-10-2/h9-18H,1-2,19-20H2,3-8H3
InChIKeyIKLQBWPXQZKESL-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate
CID 89386171
4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
CID 141088835
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981222
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
2-methyl-2-prop-2-enoxy-1-[4-(2-prop-2-enoxyethoxy)phenyl]propan-1-one
CID 23436647
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate?
The IUPAC name of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate (CID 89153345) is prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate.
What is the SMILES notation for prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate?
The canonical SMILES for prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate is C=CCOC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)OCC=C)cc2)cc1.
What is the InChIKey of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate?
The InChIKey is IKLQBWPXQZKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-9-19-32-25(30)29(7,8)35-24-17-13-22(14-18-24)27(3,4)21-11-15-23(16-12-21)34-26(31)28(5,6)33-20-10-2/h9-18H,1-2,19-20H2,3-8H3.
What are the key properties of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate?
prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate 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 prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate is sourced from PubChem (CID 89153345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).