2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol

C21H24O3 — CID 70130981

IUPAC2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
SMILESCC(C)(C)C(=Cc1ccccc1)C(=O)O.OC=Cc1ccccc1
InChIInChI=1S/C13H16O2.C8H8O/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10;9-7-6-8-4-2-1-3-5-8/h4-9H,1-3H3,(H,14,15);1-7,9H
InChIKeyGBCKXMGLWSAKCI-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.42
Rot. Bonds3

About 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol

2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol (PubChem CID 70130981) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol.

Molecular Properties

Compound Name2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
PubChem CID70130981
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
SMILESCC(C)(C)C(=Cc1ccccc1)C(=O)O.OC=Cc1ccccc1
InChIInChI=1S/C13H16O2.C8H8O/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10;9-7-6-8-4-2-1-3-5-8/h4-9H,1-3H3,(H,14,15);1-7,9H
InChIKeyGBCKXMGLWSAKCI-UHFFFAOYSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol?
The IUPAC name of 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol (CID 70130981) is 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol.
What is the SMILES notation for 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol?
The canonical SMILES for 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol is CC(C)(C)C(=Cc1ccccc1)C(=O)O.OC=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol?
The InChIKey is GBCKXMGLWSAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C8H8O/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10;9-7-6-8-4-2-1-3-5-8/h4-9H,1-3H3,(H,14,15);1-7,9H.
What are the key properties of 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol?
2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol has a molecular weight of 324.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol is sourced from PubChem (CID 70130981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).