1-methyl-2-[(E)-pent-3-enyl]benzene

C12H16 — CID 6129946

IUPAC1-methyl-2-[(E)-pent-3-enyl]benzene
SMILESC/C=C/CCc1ccccc1C
InChIInChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3/b4-3+
InChIKeyNKEQCTWCOZGWSY-ONEGZZNKSA-N
MW160.26 g/mol
LogP3.50
Rot. Bonds3

About 1-methyl-2-[(E)-pent-3-enyl]benzene

1-methyl-2-[(E)-pent-3-enyl]benzene (PubChem CID 6129946) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-methyl-2-[(E)-pent-3-enyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(E)-pent-3-enyl]benzene
PubChem CID6129946
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-methyl-2-[(E)-pent-3-enyl]benzene
SMILESC/C=C/CCc1ccccc1C
InChIInChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3/b4-3+
InChIKeyNKEQCTWCOZGWSY-ONEGZZNKSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methyl-2-[(E)-pent-3-enyl]benzene?
The IUPAC name of 1-methyl-2-[(E)-pent-3-enyl]benzene (CID 6129946) is 1-methyl-2-[(E)-pent-3-enyl]benzene.
What is the SMILES notation for 1-methyl-2-[(E)-pent-3-enyl]benzene?
The canonical SMILES for 1-methyl-2-[(E)-pent-3-enyl]benzene is C/C=C/CCc1ccccc1C.
What is the InChIKey of 1-methyl-2-[(E)-pent-3-enyl]benzene?
The InChIKey is NKEQCTWCOZGWSY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3/b4-3+.
What are the key properties of 1-methyl-2-[(E)-pent-3-enyl]benzene?
1-methyl-2-[(E)-pent-3-enyl]benzene has a molecular weight of 160.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-pent-3-enyl]benzene is sourced from PubChem (CID 6129946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).