prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate

C31H40O6 — CID 89386171

IUPACprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate
SMILESC=CCOC(=O)C(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(CC)OCC=C)cc2)cc1
InChIInChI=1S/C31H40O6/c1-9-21-34-27(32)31(8,12-4)37-26-19-15-24(16-20-26)29(5,6)23-13-17-25(18-14-23)36-28(33)30(7,11-3)35-22-10-2/h9-10,13-20H,1-2,11-12,21-22H2,3-8H3
InChIKeyLQJFZZJUTVWURX-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.57
Rot. Bonds14

About prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate

prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate (PubChem CID 89386171) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate
PubChem CID89386171
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Nameprop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate
SMILESC=CCOC(=O)C(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(CC)OCC=C)cc2)cc1
InChIInChI=1S/C31H40O6/c1-9-21-34-27(32)31(8,12-4)37-26-19-15-24(16-20-26)29(5,6)23-13-17-25(18-14-23)36-28(33)30(7,11-3)35-22-10-2/h9-10,13-20H,1-2,11-12,21-22H2,3-8H3
InChIKeyLQJFZZJUTVWURX-UHFFFAOYSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.57
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate?
The IUPAC name of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate (CID 89386171) is prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate.
What is the SMILES notation for prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate?
The canonical SMILES for prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate is C=CCOC(=O)C(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(CC)OCC=C)cc2)cc1.
What is the InChIKey of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate?
The InChIKey is LQJFZZJUTVWURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-9-21-34-27(32)31(8,12-4)37-26-19-15-24(16-20-26)29(5,6)23-13-17-25(18-14-23)36-28(33)30(7,11-3)35-22-10-2/h9-10,13-20H,1-2,11-12,21-22H2,3-8H3.
What are the key properties of prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate?
prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate has a molecular weight of 508.66 g/mol, XLogP of 6.57, 14 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-enoxybutanoyl)oxyphenyl]propan-2-yl]phenoxy]butanoate is sourced from PubChem (CID 89386171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).