1-ethenyl-2-methylbenzene;heptane

C16H26 — CID 173354339

IUPAC1-ethenyl-2-methylbenzene;heptane
SMILESC=Cc1ccccc1C.CCCCCCC
InChIInChI=1S/C9H10.C7H16/c1-3-9-7-5-4-6-8(9)2;1-3-5-7-6-4-2/h3-7H,1H2,2H3;3-7H2,1-2H3
InChIKeyKFPSETBKLQLPIG-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.61
Rot. Bonds5

About 1-ethenyl-2-methylbenzene;heptane

1-ethenyl-2-methylbenzene;heptane (PubChem CID 173354339) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-ethenyl-2-methylbenzene;heptane.

Molecular Properties

Compound Name1-ethenyl-2-methylbenzene;heptane
PubChem CID173354339
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-ethenyl-2-methylbenzene;heptane
SMILESC=Cc1ccccc1C.CCCCCCC
InChIInChI=1S/C9H10.C7H16/c1-3-9-7-5-4-6-8(9)2;1-3-5-7-6-4-2/h3-7H,1H2,2H3;3-7H2,1-2H3
InChIKeyKFPSETBKLQLPIG-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethene;1-ethenyl-2-methylbenzene;propane
CID 142045416
1-ethenyl-2-methylbenzene;sulfane
CID 175547085
lithium;1-ethenyl-2-methylbenzene;hydride
CID 174441225
1-ethenyl-2-methylbenzene;trimethylazanium
CID 18465530
1-ethenyl-3-methyl-2-octoxybenzene
CID 174464142
ethenoxyethene;1-ethenyl-2-methylbenzene
CID 175558522
1,2-bis(ethenyl)benzene;hexylbenzene
CID 175593213
1-ethenyl-2-heptadecoxybenzene
CID 139672731
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-ethenyl-2-pentylbenzene
CID 22171756

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-methylbenzene;heptane?
The IUPAC name of 1-ethenyl-2-methylbenzene;heptane (CID 173354339) is 1-ethenyl-2-methylbenzene;heptane.
What is the SMILES notation for 1-ethenyl-2-methylbenzene;heptane?
The canonical SMILES for 1-ethenyl-2-methylbenzene;heptane is C=Cc1ccccc1C.CCCCCCC.
What is the InChIKey of 1-ethenyl-2-methylbenzene;heptane?
The InChIKey is KFPSETBKLQLPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C7H16/c1-3-9-7-5-4-6-8(9)2;1-3-5-7-6-4-2/h3-7H,1H2,2H3;3-7H2,1-2H3.
What are the key properties of 1-ethenyl-2-methylbenzene;heptane?
1-ethenyl-2-methylbenzene;heptane has a molecular weight of 218.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-methylbenzene;heptane is sourced from PubChem (CID 173354339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).