1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene

C17H22 — CID 169209291

IUPAC1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
SMILESC=C/C(C)=C\C=C(/C)C(C)c1ccc(C)cc1
InChIInChI=1S/C17H22/c1-6-13(2)7-10-15(4)16(5)17-11-8-14(3)9-12-17/h6-12,16H,1H2,2-5H3/b13-7-,15-10+
InChIKeyHBBFJVDJLVYTQZ-IFECZTAMSA-N
MW226.36 g/mol
LogP5.18
Rot. Bonds4

About 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene

1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene (PubChem CID 169209291) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
PubChem CID169209291
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
SMILESC=C/C(C)=C\C=C(/C)C(C)c1ccc(C)cc1
InChIInChI=1S/C17H22/c1-6-13(2)7-10-15(4)16(5)17-11-8-14(3)9-12-17/h6-12,16H,1H2,2-5H3/b13-7-,15-10+
InChIKeyHBBFJVDJLVYTQZ-IFECZTAMSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.18
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

1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
CID 166116462
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
1-methyl-4-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]benzene
CID 142964933
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-amine
CID 88998044
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one
CID 170248216
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
1-(4-methylphenyl)prop-2-en-1-ol
CID 10931590

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene?
The IUPAC name of 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene (CID 169209291) is 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene is C=C/C(C)=C\C=C(/C)C(C)c1ccc(C)cc1.
What is the InChIKey of 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene?
The InChIKey is HBBFJVDJLVYTQZ-IFECZTAMSA-N. The full InChI is InChI=1S/C17H22/c1-6-13(2)7-10-15(4)16(5)17-11-8-14(3)9-12-17/h6-12,16H,1H2,2-5H3/b13-7-,15-10+.
What are the key properties of 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene?
1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene has a molecular weight of 226.36 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene is sourced from PubChem (CID 169209291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).