1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene

C17H20 — CID 142077289

IUPAC1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
SMILESC=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1
InChIInChI=1S/C17H20/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17/h4-10,12-14H,2,11H2,1,3H3/b6-4-,13-8-,16-10+
InChIKeyPYIOEPXLXAEJKK-NGLCHKOTSA-N
MW224.35 g/mol
LogP5.09
Rot. Bonds5

About 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene

1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene (PubChem CID 142077289) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
PubChem CID142077289
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
SMILESC=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1
InChIInChI=1S/C17H20/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17/h4-10,12-14H,2,11H2,1,3H3/b6-4-,13-8-,16-10+
InChIKeyPYIOEPXLXAEJKK-NGLCHKOTSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
CID 142077288
1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene
CID 142163059
1-[(E)-but-1-enyl]-3-methylbenzene;ethane;ethenamine
CID 143443436
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
1-methyl-3-pent-1-enylbenzene
CID 54093666
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene
CID 153358838
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylaniline
CID 144905382

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The IUPAC name of 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene (CID 142077289) is 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene.
What is the SMILES notation for 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The canonical SMILES for 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene is C=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1.
What is the InChIKey of 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The InChIKey is PYIOEPXLXAEJKK-NGLCHKOTSA-N. The full InChI is InChI=1S/C17H20/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17/h4-10,12-14H,2,11H2,1,3H3/b6-4-,13-8-,16-10+.
What are the key properties of 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene has a molecular weight of 224.35 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene is sourced from PubChem (CID 142077289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).