benzene;ethene;styrene

C18H22 — CID 159006852

IUPACbenzene;ethene;styrene
SMILESC=C.C=C.C=Cc1ccccc1.c1ccccc1
InChIInChI=1S/C8H8.C6H6.2C2H4/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;2*1-2/h2-7H,1H2;1-6H;2*1-2H2
InChIKeyJSAIENUMNDAGTD-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.62
Rot. Bonds1

About benzene;ethene;styrene

benzene;ethene;styrene (PubChem CID 159006852) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is benzene;ethene;styrene.

Molecular Properties

Compound Namebenzene;ethene;styrene
PubChem CID159006852
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Namebenzene;ethene;styrene
SMILESC=C.C=C.C=Cc1ccccc1.c1ccccc1
InChIInChI=1S/C8H8.C6H6.2C2H4/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;2*1-2/h2-7H,1H2;1-6H;2*1-2H2
InChIKeyJSAIENUMNDAGTD-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethene;styrene?
The IUPAC name of benzene;ethene;styrene (CID 159006852) is benzene;ethene;styrene.
What is the SMILES notation for benzene;ethene;styrene?
The canonical SMILES for benzene;ethene;styrene is C=C.C=C.C=Cc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethene;styrene?
The InChIKey is JSAIENUMNDAGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H6.2C2H4/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;2*1-2/h2-7H,1H2;1-6H;2*1-2H2.
What are the key properties of benzene;ethene;styrene?
benzene;ethene;styrene has a molecular weight of 238.37 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethene;styrene is sourced from PubChem (CID 159006852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).