ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene

C20H32 — CID 143291684

IUPACethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene
SMILESC/C=C/C(=C\C=C(C)C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C16H20.2C2H6/c1-5-7-15(11-10-13(2)3)16-9-6-8-14(4)12-16;2*1-2/h5-12H,1-4H3;2*1-2H3/b7-5+,15-11+;;
InChIKeyDSGOSYDLJZZBOH-ODIHGUSISA-N
MW272.48 g/mol
LogP6.97
Rot. Bonds3

About ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene

ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene (PubChem CID 143291684) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene
PubChem CID143291684
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Nameethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene
SMILESC/C=C/C(=C\C=C(C)C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C16H20.2C2H6/c1-5-7-15(11-10-13(2)3)16-9-6-8-14(4)12-16;2*1-2/h5-12H,1-4H3;2*1-2H3/b7-5+,15-11+;;
InChIKeyDSGOSYDLJZZBOH-ODIHGUSISA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.97
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-3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzene
CID 174069312
1-methyl-3-(2-methylhexa-2,4-dien-3-yl)benzene
CID 123992267
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
1-(3-methylphenyl)-N-[(E)-prop-1-enyl]ethanimine
CID 13143516
(Z)-2-methylbut-2-en-1-imine;1-methyl-3-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]benzene
CID 144856705
methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
CID 135075187
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene
CID 143802893
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
bis(3-methylphenyl)methanone
CID 17848
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene?
The IUPAC name of ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene (CID 143291684) is ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene.
What is the SMILES notation for ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene?
The canonical SMILES for ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene is C/C=C/C(=C\C=C(C)C)c1cccc(C)c1.CC.CC.
What is the InChIKey of ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene?
The InChIKey is DSGOSYDLJZZBOH-ODIHGUSISA-N. The full InChI is InChI=1S/C16H20.2C2H6/c1-5-7-15(11-10-13(2)3)16-9-6-8-14(4)12-16;2*1-2/h5-12H,1-4H3;2*1-2H3/b7-5+,15-11+;;.
What are the key properties of ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene?
ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene has a molecular weight of 272.48 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene is sourced from PubChem (CID 143291684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).