ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene

C17H24 — CID 143532319

IUPACethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene
SMILESCC.CCC=C=C/C=C\Cc1cccc(C)c1
InChIInChI=1S/C15H18.C2H6/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15;1-2/h4,6-10,12-13H,3,11H2,1-2H3;1-2H3/b8-7-;
InChIKeyMWJXYNURYIAVOK-CFYXSCKTSA-N
MW228.38 g/mol
LogP5.24
Rot. Bonds4

About ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene

ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene (PubChem CID 143532319) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene
PubChem CID143532319
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Nameethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene
SMILESCC.CCC=C=C/C=C\Cc1cccc(C)c1
InChIInChI=1S/C15H18.C2H6/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15;1-2/h4,6-10,12-13H,3,11H2,1-2H3;1-2H3/b8-7-;
InChIKeyMWJXYNURYIAVOK-CFYXSCKTSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.24
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-[(Z)-hex-2-enyl]-3-methylbenzene
CID 101190405
ethane;1-ethyl-3-methylbenzene;methane;propane
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CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
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ethane;propane;1,3-xylene
CID 144528046
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
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1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
1-ethyl-3-methylbenzene;methanamine
CID 167447790
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
CID 59201849
CID 59201849

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene?
The IUPAC name of ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene (CID 143532319) is ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene.
What is the SMILES notation for ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene?
The canonical SMILES for ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene is CC.CCC=C=C/C=C\Cc1cccc(C)c1.
What is the InChIKey of ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene?
The InChIKey is MWJXYNURYIAVOK-CFYXSCKTSA-N. The full InChI is InChI=1S/C15H18.C2H6/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15;1-2/h4,6-10,12-13H,3,11H2,1-2H3;1-2H3/b8-7-;.
What are the key properties of ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene?
ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene has a molecular weight of 228.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(2Z)-octa-2,4,5-trienyl]benzene is sourced from PubChem (CID 143532319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).