1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene

C17H18O — CID 143539694

IUPAC1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene
SMILESC/C=C\C(=C/C=C/C#Cc1ccc(C)cc1)OC
InChIInChI=1S/C17H18O/c1-4-8-17(18-3)10-7-5-6-9-16-13-11-15(2)12-14-16/h4-5,7-8,10-14H,1-3H3/b7-5+,8-4-,17-10+
InChIKeyGGALOQZIXKKIBK-YXLBEMIDSA-N
MW238.33 g/mol
LogP4.01
Rot. Bonds3

About 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene

1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene (PubChem CID 143539694) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene
PubChem CID143539694
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene
SMILESC/C=C\C(=C/C=C/C#Cc1ccc(C)cc1)OC
InChIInChI=1S/C17H18O/c1-4-8-17(18-3)10-7-5-6-9-16-13-11-15(2)12-14-16/h4-5,7-8,10-14H,1-3H3/b7-5+,8-4-,17-10+
InChIKeyGGALOQZIXKKIBK-YXLBEMIDSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene?
The IUPAC name of 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene (CID 143539694) is 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene is C/C=C\C(=C/C=C/C#Cc1ccc(C)cc1)OC.
What is the InChIKey of 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene?
The InChIKey is GGALOQZIXKKIBK-YXLBEMIDSA-N. The full InChI is InChI=1S/C17H18O/c1-4-8-17(18-3)10-7-5-6-9-16-13-11-15(2)12-14-16/h4-5,7-8,10-14H,1-3H3/b7-5+,8-4-,17-10+.
What are the key properties of 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene?
1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene has a molecular weight of 238.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene is sourced from PubChem (CID 143539694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).