1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate

C26H36O3 — CID 158795008

IUPAC1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
SMILESC=C(O)c1ccc(CC(C)(C)C)cc1.COC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C13H18O2.C13H18O/c1-13(2,3)9-10-5-7-11(8-6-10)12(14)15-4;1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3;5-8,14H,1,9H2,2-4H3
InChIKeyISTIJYSJAQFFBI-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.87
Rot. Bonds4

About 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate

1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate (PubChem CID 158795008) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
PubChem CID158795008
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
SMILESC=C(O)c1ccc(CC(C)(C)C)cc1.COC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C13H18O2.C13H18O/c1-13(2,3)9-10-5-7-11(8-6-10)12(14)15-4;1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3;5-8,14H,1,9H2,2-4H3
InChIKeyISTIJYSJAQFFBI-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
CID 145499314
CID 145499314
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-(methoxyphosphanylmethyl)benzoate
CID 142891840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate (CID 158795008) is 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate is C=C(O)c1ccc(CC(C)(C)C)cc1.COC(=O)c1ccc(CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate?
The InChIKey is ISTIJYSJAQFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C13H18O/c1-13(2,3)9-10-5-7-11(8-6-10)12(14)15-4;1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3;5-8,14H,1,9H2,2-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate?
1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate has a molecular weight of 396.57 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate is sourced from PubChem (CID 158795008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).