1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene

C21H24O — CID 165085463

IUPAC1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene
SMILESC=CC(=C)Oc1ccccc1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O/c1-6-16(2)22-20-10-8-7-9-18(20)15-17-11-13-19(14-12-17)21(3,4)5/h6-14H,1-2,15H2,3-5H3
InChIKeyVVGDTKHXFSVHHV-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.65
Rot. Bonds5

About 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene

1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene (PubChem CID 165085463) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene
PubChem CID165085463
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene
SMILESC=CC(=C)Oc1ccccc1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O/c1-6-16(2)22-20-10-8-7-9-18(20)15-17-11-13-19(14-12-17)21(3,4)5/h6-14H,1-2,15H2,3-5H3
InChIKeyVVGDTKHXFSVHHV-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene?
The IUPAC name of 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene (CID 165085463) is 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene?
The canonical SMILES for 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene is C=CC(=C)Oc1ccccc1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene?
The InChIKey is VVGDTKHXFSVHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-6-16(2)22-20-10-8-7-9-18(20)15-17-11-13-19(14-12-17)21(3,4)5/h6-14H,1-2,15H2,3-5H3.
What are the key properties of 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene?
1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene has a molecular weight of 292.42 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxy-2-[(4-tert-butylphenyl)methyl]benzene is sourced from PubChem (CID 165085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).