(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene

C37H42 — CID 145360801

IUPAC(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene
SMILESC=C/C(=C/C)CC(=C)C.CCC1(C)c2ccccc2-c2c(C)cccc21.Cc1ccc2ccccc2c1
InChIInChI=1S/C17H18.C11H10.C9H14/c1-4-17(3)14-10-6-5-9-13(14)16-12(2)8-7-11-15(16)17;1-9-6-7-10-4-2-3-5-11(10)8-9;1-5-9(6-2)7-8(3)4/h5-11H,4H2,1-3H3;2-8H,1H3;5-6H,1,3,7H2,2,4H3/b;;9-6-
InChIKeyXSSZJASURNDWLA-QLCRIWHZSA-N
MW486.74 g/mol
LogP10.92
Rot. Bonds4

About (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene

(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene (PubChem CID 145360801) has the molecular formula C37H42 and a molecular weight of 486.74 g/mol. Its IUPAC name is (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene.

Molecular Properties

Compound Name(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene
PubChem CID145360801
Molecular FormulaC37H42
Molecular Weight486.74 g/mol
Exact Mass486.33
IUPAC Name(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene
SMILESC=C/C(=C/C)CC(=C)C.CCC1(C)c2ccccc2-c2c(C)cccc21.Cc1ccc2ccccc2c1
InChIInChI=1S/C17H18.C11H10.C9H14/c1-4-17(3)14-10-6-5-9-13(14)16-12(2)8-7-11-15(16)17;1-9-6-7-10-4-2-3-5-11(10)8-9;1-5-9(6-2)7-8(3)4/h5-11H,4H2,1-3H3;2-8H,1H3;5-6H,1,3,7H2,2,4H3/b;;9-6-
InChIKeyXSSZJASURNDWLA-QLCRIWHZSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-4,9-dimethylfluorene
CID 145360802
2-methylnaphthalene;2,9,9-trimethylfluorene
CID 144639676
9,9-bis(4-methylphenyl)fluorene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 160966642
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
6,12-diethyl-6,12-dimethylindeno[1,2-b]fluorene
CID 144770955
2-methylnaphthalene;1,2-xylene
CID 142041411
9,9-diethyl-4-methylfluorene
CID 145474512
3-methyl-9-naphthalen-2-ylcarbazole;3-methyl-9-phenylcarbazole;4'-methyl-9,9'-spirobi[fluorene]
CID 145345825
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,6-dimethylnaphthalene;1-methylnaphthalene;2-methylnaphthalene;1,9,9-trimethylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 159508600
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene?
The IUPAC name of (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene (CID 145360801) is (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene.
What is the SMILES notation for (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene?
The canonical SMILES for (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene is C=C/C(=C/C)CC(=C)C.CCC1(C)c2ccccc2-c2c(C)cccc21.Cc1ccc2ccccc2c1.
What is the InChIKey of (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene?
The InChIKey is XSSZJASURNDWLA-QLCRIWHZSA-N. The full InChI is InChI=1S/C17H18.C11H10.C9H14/c1-4-17(3)14-10-6-5-9-13(14)16-12(2)8-7-11-15(16)17;1-9-6-7-10-4-2-3-5-11(10)8-9;1-5-9(6-2)7-8(3)4/h5-11H,4H2,1-3H3;2-8H,1H3;5-6H,1,3,7H2,2,4H3/b;;9-6-.
What are the key properties of (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene?
(4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene has a molecular weight of 486.74 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-2-methylhexa-1,4-diene;9-ethyl-4,9-dimethylfluorene;2-methylnaphthalene is sourced from PubChem (CID 145360801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).