1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene

C15H18 — CID 145272429

IUPAC1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene
SMILESC=CC/C(=C(/C)C=C)c1ccccc1C
InChIInChI=1S/C15H18/c1-5-9-14(12(3)6-2)15-11-8-7-10-13(15)4/h5-8,10-11H,1-2,9H2,3-4H3/b14-12+
InChIKeyQKZRNRKJQKWVFX-WYMLVPIESA-N
MW198.31 g/mol
LogP4.53
Rot. Bonds4

About 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene

1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene (PubChem CID 145272429) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene
PubChem CID145272429
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene
SMILESC=CC/C(=C(/C)C=C)c1ccccc1C
InChIInChI=1S/C15H18/c1-5-9-14(12(3)6-2)15-11-8-7-10-13(15)4/h5-8,10-11H,1-2,9H2,3-4H3/b14-12+
InChIKeyQKZRNRKJQKWVFX-WYMLVPIESA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 160526359
1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene
CID 143863076
(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione
CID 144550395
1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene
CID 142986791
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
1-ethyl-2-(3-methylocta-1,3-dien-4-yl)benzene
CID 173408887
1-[(3Z)-3-ethenyl-4-methylhexa-3,5-dienyl]-2-methylbenzene
CID 170954557
1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 116589872

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene?
The IUPAC name of 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene (CID 145272429) is 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene.
What is the SMILES notation for 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene?
The canonical SMILES for 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene is C=CC/C(=C(/C)C=C)c1ccccc1C.
What is the InChIKey of 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene?
The InChIKey is QKZRNRKJQKWVFX-WYMLVPIESA-N. The full InChI is InChI=1S/C15H18/c1-5-9-14(12(3)6-2)15-11-8-7-10-13(15)4/h5-8,10-11H,1-2,9H2,3-4H3/b14-12+.
What are the key properties of 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene?
1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene has a molecular weight of 198.31 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene is sourced from PubChem (CID 145272429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).