1-methoxybut-3-enylbenzene

C11H14O — CID 10986565

IUPAC1-methoxybut-3-enylbenzene
SMILESC=CCC(OC)c1ccccc1
InChIInChI=1S/C11H14O/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-6,8-9,11H,1,7H2,2H3
InChIKeyVGXHVTVOEOZVIY-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.95
Rot. Bonds4

About 1-methoxybut-3-enylbenzene

1-methoxybut-3-enylbenzene (PubChem CID 10986565) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-methoxybut-3-enylbenzene.

Molecular Properties

Compound Name1-methoxybut-3-enylbenzene
PubChem CID10986565
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1-methoxybut-3-enylbenzene
SMILESC=CCC(OC)c1ccccc1
InChIInChI=1S/C11H14O/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-6,8-9,11H,1,7H2,2H3
InChIKeyVGXHVTVOEOZVIY-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.95
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-methoxybut-3-enylbenzene?
The IUPAC name of 1-methoxybut-3-enylbenzene (CID 10986565) is 1-methoxybut-3-enylbenzene.
What is the SMILES notation for 1-methoxybut-3-enylbenzene?
The canonical SMILES for 1-methoxybut-3-enylbenzene is C=CCC(OC)c1ccccc1.
What is the InChIKey of 1-methoxybut-3-enylbenzene?
The InChIKey is VGXHVTVOEOZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-6,8-9,11H,1,7H2,2H3.
What are the key properties of 1-methoxybut-3-enylbenzene?
1-methoxybut-3-enylbenzene has a molecular weight of 162.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybut-3-enylbenzene is sourced from PubChem (CID 10986565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).