benzene;but-2-ene;ethane

C12H20 — CID 91395285

IUPACbenzene;but-2-ene;ethane
SMILESCC.CC=CC.c1ccccc1
InChIInChI=1S/C6H6.C4H8.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-2/h1-6H;3-4H,1-2H3;1-2H3
InChIKeyQGERXGLTWRYLDS-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.30
Rot. Bonds

About benzene;but-2-ene;ethane

benzene;but-2-ene;ethane (PubChem CID 91395285) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is benzene;but-2-ene;ethane.

Molecular Properties

Compound Namebenzene;but-2-ene;ethane
PubChem CID91395285
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Namebenzene;but-2-ene;ethane
SMILESCC.CC=CC.c1ccccc1
InChIInChI=1S/C6H6.C4H8.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-2/h1-6H;3-4H,1-2H3;1-2H3
InChIKeyQGERXGLTWRYLDS-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.30
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;but-2-ene;ethane?
The IUPAC name of benzene;but-2-ene;ethane (CID 91395285) is benzene;but-2-ene;ethane.
What is the SMILES notation for benzene;but-2-ene;ethane?
The canonical SMILES for benzene;but-2-ene;ethane is CC.CC=CC.c1ccccc1.
What is the InChIKey of benzene;but-2-ene;ethane?
The InChIKey is QGERXGLTWRYLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H8.C2H6/c1-2-4-6-5-3-1;1-3-4-2;1-2/h1-6H;3-4H,1-2H3;1-2H3.
What are the key properties of benzene;but-2-ene;ethane?
benzene;but-2-ene;ethane has a molecular weight of 164.29 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;but-2-ene;ethane is sourced from PubChem (CID 91395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).