1-methoxy-3-(3-methylbut-2-enyl)benzene

C12H16O — CID 13297009

IUPAC1-methoxy-3-(3-methylbut-2-enyl)benzene
SMILESCOc1cccc(CC=C(C)C)c1
InChIInChI=1S/C12H16O/c1-10(2)7-8-11-5-4-6-12(9-11)13-3/h4-7,9H,8H2,1-3H3
InChIKeyYYOGXZOAGZPGDB-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.20
Rot. Bonds3

About 1-methoxy-3-(3-methylbut-2-enyl)benzene

1-methoxy-3-(3-methylbut-2-enyl)benzene (PubChem CID 13297009) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methoxy-3-(3-methylbut-2-enyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(3-methylbut-2-enyl)benzene
PubChem CID13297009
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-methoxy-3-(3-methylbut-2-enyl)benzene
SMILESCOc1cccc(CC=C(C)C)c1
InChIInChI=1S/C12H16O/c1-10(2)7-8-11-5-4-6-12(9-11)13-3/h4-7,9H,8H2,1-3H3
InChIKeyYYOGXZOAGZPGDB-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methylbut-2-enyl)benzene?
The IUPAC name of 1-methoxy-3-(3-methylbut-2-enyl)benzene (CID 13297009) is 1-methoxy-3-(3-methylbut-2-enyl)benzene.
What is the SMILES notation for 1-methoxy-3-(3-methylbut-2-enyl)benzene?
The canonical SMILES for 1-methoxy-3-(3-methylbut-2-enyl)benzene is COc1cccc(CC=C(C)C)c1.
What is the InChIKey of 1-methoxy-3-(3-methylbut-2-enyl)benzene?
The InChIKey is YYOGXZOAGZPGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10(2)7-8-11-5-4-6-12(9-11)13-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-methoxy-3-(3-methylbut-2-enyl)benzene?
1-methoxy-3-(3-methylbut-2-enyl)benzene has a molecular weight of 176.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methylbut-2-enyl)benzene is sourced from PubChem (CID 13297009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).