ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene

C28H39F — CID 144631445

IUPACethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene
SMILESC=C(C)Cc1ccc(C)cc1F.C=CC/C(=C\C)c1ccc(C)cc1CC.CC
InChIInChI=1S/C15H20.C11H13F.C2H6/c1-5-8-13(6-2)15-10-9-12(4)11-14(15)7-3;1-8(2)6-10-5-4-9(3)7-11(10)12;1-2/h5-6,9-11H,1,7-8H2,2-4H3;4-5,7H,1,6H2,2-3H3;1-2H3/b13-6+;;
InChIKeyDKTARUHOYOEXFZ-JNXPPIHMSA-N
MW394.62 g/mol
LogP8.82
Rot. Bonds6

About ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene

ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene (PubChem CID 144631445) has the molecular formula C28H39F and a molecular weight of 394.62 g/mol. Its IUPAC name is ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene.

Molecular Properties

Compound Nameethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene
PubChem CID144631445
Molecular FormulaC28H39F
Molecular Weight394.62 g/mol
Exact Mass394.30
IUPAC Nameethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene
SMILESC=C(C)Cc1ccc(C)cc1F.C=CC/C(=C\C)c1ccc(C)cc1CC.CC
InChIInChI=1S/C15H20.C11H13F.C2H6/c1-5-8-13(6-2)15-10-9-12(4)11-14(15)7-3;1-8(2)6-10-5-4-9(3)7-11(10)12;1-2/h5-6,9-11H,1,7-8H2,2-4H3;4-5,7H,1,6H2,2-3H3;1-2H3/b13-6+;;
InChIKeyDKTARUHOYOEXFZ-JNXPPIHMSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
2-Methylnaphthalene
CID 7055
2,6-Dimethylnaphthalene
CID 11387
1,6-Dimethylnaphthalene
CID 11328
4-Methylbiphenyl
CID 12566
1,4-Dimethylnaphthalene
CID 11304
2,6-Diisopropylnaphthalene
CID 32241
1,2-Dimethylnaphthalene
CID 11317
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,7-Dimethylnaphthalene
CID 11326
1,1,6-Trimethyl-1,2-dihydronaphthalene
CID 121677

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene?
The IUPAC name of ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene (CID 144631445) is ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene.
What is the SMILES notation for ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene?
The canonical SMILES for ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene is C=C(C)Cc1ccc(C)cc1F.C=CC/C(=C\C)c1ccc(C)cc1CC.CC.
What is the InChIKey of ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene?
The InChIKey is DKTARUHOYOEXFZ-JNXPPIHMSA-N. The full InChI is InChI=1S/C15H20.C11H13F.C2H6/c1-5-8-13(6-2)15-10-9-12(4)11-14(15)7-3;1-8(2)6-10-5-4-9(3)7-11(10)12;1-2/h5-6,9-11H,1,7-8H2,2-4H3;4-5,7H,1,6H2,2-3H3;1-2H3/b13-6+;;.
What are the key properties of ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene?
ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene has a molecular weight of 394.62 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1-[(2E)-hexa-2,5-dien-3-yl]-4-methylbenzene;2-fluoro-4-methyl-1-(2-methylprop-2-enyl)benzene is sourced from PubChem (CID 144631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).