1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene

C15H18 — CID 142986791

IUPAC1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene
SMILESC=CCC=C/C=C(\C)c1ccccc1C
InChIInChI=1S/C15H18/c1-4-5-6-7-10-13(2)15-12-9-8-11-14(15)3/h4,6-12H,1,5H2,2-3H3/b7-6?,13-10+
InChIKeyIWMGVLQGTZFZRH-ZAWWDXNVSA-N
MW198.31 g/mol
LogP4.53
Rot. Bonds4

About 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene

1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene (PubChem CID 142986791) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene
PubChem CID142986791
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene
SMILESC=CCC=C/C=C(\C)c1ccccc1C
InChIInChI=1S/C15H18/c1-4-5-6-7-10-13(2)15-12-9-8-11-14(15)3/h4,6-12H,1,5H2,2-3H3/b7-6?,13-10+
InChIKeyIWMGVLQGTZFZRH-ZAWWDXNVSA-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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene?
The IUPAC name of 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene (CID 142986791) is 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene.
What is the SMILES notation for 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene?
The canonical SMILES for 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene is C=CCC=C/C=C(\C)c1ccccc1C.
What is the InChIKey of 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene?
The InChIKey is IWMGVLQGTZFZRH-ZAWWDXNVSA-N. The full InChI is InChI=1S/C15H18/c1-4-5-6-7-10-13(2)15-12-9-8-11-14(15)3/h4,6-12H,1,5H2,2-3H3/b7-6?,13-10+.
What are the key properties of 1-methyl-2-[(2E)-octa-2,4,7-trien-2-yl]benzene?
1-methyl-2-[(2E)-octa-2,4,7-trien-2-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-[(2E)-octa-2,4,7-trien-2-yl]benzene is sourced from PubChem (CID 142986791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).