1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene

C13H16O — CID 10965272

IUPAC1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
SMILESCOc1ccc(/C=C/C=C(C)C)cc1
InChIInChI=1S/C13H16O/c1-11(2)5-4-6-12-7-9-13(14-3)10-8-12/h4-10H,1-3H3/b6-4+
InChIKeyXCYLKEAGCSOGSE-GQCTYLIASA-N
MW188.27 g/mol
LogP3.67
Rot. Bonds3

About 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene

1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene (PubChem CID 10965272) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
PubChem CID10965272
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
SMILESCOc1ccc(/C=C/C=C(C)C)cc1
InChIInChI=1S/C13H16O/c1-11(2)5-4-6-12-7-9-13(14-3)10-8-12/h4-10H,1-3H3/b6-4+
InChIKeyXCYLKEAGCSOGSE-GQCTYLIASA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
[(1E,3E)-1,4-bis(4-methoxyphenyl)buta-1,3-dienyl] acetate
CID 100938634
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
4-methylpenta-1,3-dienylbenzene
CID 3614395
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dien-1-ol
CID 2253109
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
(3E,5E)-6-(4-methoxyphenyl)hexa-1,3,5-trien-2-ol
CID 89171740
1-methoxy-4-prop-1-enylbenzene
CID 67322568
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene?
The IUPAC name of 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene (CID 10965272) is 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene?
The canonical SMILES for 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene is COc1ccc(/C=C/C=C(C)C)cc1.
What is the InChIKey of 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene?
The InChIKey is XCYLKEAGCSOGSE-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16O/c1-11(2)5-4-6-12-7-9-13(14-3)10-8-12/h4-10H,1-3H3/b6-4+.
What are the key properties of 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene?
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene has a molecular weight of 188.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene is sourced from PubChem (CID 10965272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).