1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene

C15H18 — CID 144661005

IUPAC1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
SMILESC=C/C=C\C=C(/CC)c1ccc(C)cc1
InChIInChI=1S/C15H18/c1-4-6-7-8-14(5-2)15-11-9-13(3)10-12-15/h4,6-12H,1,5H2,2-3H3/b7-6-,14-8+
InChIKeyQCQJNZKFJVHFME-BHWOWGIZSA-N
MW198.31 g/mol
LogP4.53
Rot. Bonds4

About 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene

1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene (PubChem CID 144661005) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
PubChem CID144661005
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
SMILESC=C/C=C\C=C(/CC)c1ccc(C)cc1
InChIInChI=1S/C15H18/c1-4-6-7-8-14(5-2)15-11-9-13(3)10-12-15/h4,6-12H,1,5H2,2-3H3/b7-6-,14-8+
InChIKeyQCQJNZKFJVHFME-BHWOWGIZSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene?
The IUPAC name of 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene (CID 144661005) is 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene?
The canonical SMILES for 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene is C=C/C=C\C=C(/CC)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene?
The InChIKey is QCQJNZKFJVHFME-BHWOWGIZSA-N. The full InChI is InChI=1S/C15H18/c1-4-6-7-8-14(5-2)15-11-9-13(3)10-12-15/h4,6-12H,1,5H2,2-3H3/b7-6-,14-8+.
What are the key properties of 1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene?
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-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-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene is sourced from PubChem (CID 144661005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).