1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene

C13H18 — CID 166116462

IUPAC1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
SMILESC/C=C(\C)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H18/c1-5-11(3)12(4)13-8-6-10(2)7-9-13/h5-9,12H,1-4H3/b11-5+
InChIKeyKLTARGIJZPOBFA-VZUCSPMQSA-N
MW174.29 g/mol
LogP4.06
Rot. Bonds2

About 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene

1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene (PubChem CID 166116462) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
PubChem CID166116462
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
SMILESC/C=C(\C)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H18/c1-5-11(3)12(4)13-8-6-10(2)7-9-13/h5-9,12H,1-4H3/b11-5+
InChIKeyKLTARGIJZPOBFA-VZUCSPMQSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.06
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-4-[(E)-3-methylpent-3-en-2-yl]benzene?
The IUPAC name of 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene (CID 166116462) is 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene is C/C=C(\C)C(C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene?
The InChIKey is KLTARGIJZPOBFA-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H18/c1-5-11(3)12(4)13-8-6-10(2)7-9-13/h5-9,12H,1-4H3/b11-5+.
What are the key properties of 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene?
1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene has a molecular weight of 174.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene is sourced from PubChem (CID 166116462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).