1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene

C17H20O — CID 134996516

IUPAC1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/C=C/C2CC=CCC2)cc1
InChIInChI=1S/C17H20O/c1-18-17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-3,5-6,9-15H,4,7-8H2,1H3/b9-5+,10-6+
InChIKeyZXZSYPOFGNUBNE-NXZHAISVSA-N
MW240.35 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene

1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene (PubChem CID 134996516) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene
PubChem CID134996516
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/C=C/C2CC=CCC2)cc1
InChIInChI=1S/C17H20O/c1-18-17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-3,5-6,9-15H,4,7-8H2,1H3/b9-5+,10-6+
InChIKeyZXZSYPOFGNUBNE-NXZHAISVSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
(4S)-4-[(1E,3E)-hexa-1,3,5-trienyl]cyclohexene
CID 125492551
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dien-1-ol
CID 2253109
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
(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-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene (CID 134996516) is 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene is COc1ccc(/C=C/C=C/C2CC=CCC2)cc1.
What is the InChIKey of 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene?
The InChIKey is ZXZSYPOFGNUBNE-NXZHAISVSA-N. The full InChI is InChI=1S/C17H20O/c1-18-17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-3,5-6,9-15H,4,7-8H2,1H3/b9-5+,10-6+.
What are the key properties of 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene?
1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene has a molecular weight of 240.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-cyclohex-3-en-1-ylbuta-1,3-dienyl]-4-methoxybenzene is sourced from PubChem (CID 134996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).