1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene

C21H18 — CID 123732172

IUPAC1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
SMILESC=C(C)C=Cc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18/c1-16(2)10-11-17-12-14-19(15-13-17)21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,1H2,2H3
InChIKeySEMKXVOELDBXTE-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.10
Rot. Bonds3

About 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene

1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene (PubChem CID 123732172) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene.

Molecular Properties

Compound Name1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
PubChem CID123732172
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
SMILESC=C(C)C=Cc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18/c1-16(2)10-11-17-12-14-19(15-13-17)21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,1H2,2H3
InChIKeySEMKXVOELDBXTE-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene?
The IUPAC name of 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene (CID 123732172) is 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene.
What is the SMILES notation for 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene?
The canonical SMILES for 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene is C=C(C)C=Cc1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene?
The InChIKey is SEMKXVOELDBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-16(2)10-11-17-12-14-19(15-13-17)21-9-5-7-18-6-3-4-8-20(18)21/h3-15H,1H2,2H3.
What are the key properties of 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene?
1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene has a molecular weight of 270.38 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene is sourced from PubChem (CID 123732172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).