1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane

C18H26 — CID 177145021

IUPAC1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane
SMILESC=C/C(C)=C\C=C(/C)c1ccc(C)c(C)c1.CC
InChIInChI=1S/C16H20.C2H6/c1-6-12(2)7-8-14(4)16-10-9-13(3)15(5)11-16;1-2/h6-11H,1H2,2-5H3;1-2H3/b12-7-,14-8+;
InChIKeyCKPPRFLTVYZRSL-BUNXYEDUSA-N
MW242.41 g/mol
LogP5.87
Rot. Bonds3

About 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane

1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane (PubChem CID 177145021) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane.

Molecular Properties

Compound Name1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane
PubChem CID177145021
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane
SMILESC=C/C(C)=C\C=C(/C)c1ccc(C)c(C)c1.CC
InChIInChI=1S/C16H20.C2H6/c1-6-12(2)7-8-14(4)16-10-9-13(3)15(5)11-16;1-2/h6-11H,1H2,2-5H3;1-2H3/b12-7-,14-8+;
InChIKeyCKPPRFLTVYZRSL-BUNXYEDUSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.87
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

ethane;5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]pyridine-3-thiol
CID 142403733
bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane
CID 142037298
(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
CID 20652501
(1Z)-4-(3,4-dimethylphenyl)-2-ethenylpenta-1,4-dien-1-amine
CID 170153463
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxy-1,2-dimethylbenzene
CID 167001306
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
[2-methyl-5-[(2E)-penta-2,4-dien-2-yl]phenyl]methanimine
CID 143605235
(E)-1-(3,4-dimethylphenyl)-N-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]ethanimine
CID 177451441
2-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxyphenol
CID 169209301
1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
CID 169209291
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
4-but-2-en-2-yl-2-methyl-1-prop-1-en-2-ylbenzene
CID 91045189

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane?
The IUPAC name of 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane (CID 177145021) is 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane.
What is the SMILES notation for 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane?
The canonical SMILES for 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane is C=C/C(C)=C\C=C(/C)c1ccc(C)c(C)c1.CC.
What is the InChIKey of 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane?
The InChIKey is CKPPRFLTVYZRSL-BUNXYEDUSA-N. The full InChI is InChI=1S/C16H20.C2H6/c1-6-12(2)7-8-14(4)16-10-9-13(3)15(5)11-16;1-2/h6-11H,1H2,2-5H3;1-2H3/b12-7-,14-8+;.
What are the key properties of 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane?
1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane has a molecular weight of 242.41 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane is sourced from PubChem (CID 177145021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).