ethylbenzene;2-methylbut-2-ene

C13H20 — CID 145143829

IUPACethylbenzene;2-methylbut-2-ene
SMILESCC=C(C)C.CCc1ccccc1
InChIInChI=1S/C8H10.C5H10/c1-2-8-6-4-3-5-7-8;1-4-5(2)3/h3-7H,2H2,1H3;4H,1-3H3
InChIKeyGSQQEMOZVMKURT-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.22
Rot. Bonds1

About ethylbenzene;2-methylbut-2-ene

ethylbenzene;2-methylbut-2-ene (PubChem CID 145143829) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is ethylbenzene;2-methylbut-2-ene.

Molecular Properties

Compound Nameethylbenzene;2-methylbut-2-ene
PubChem CID145143829
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Nameethylbenzene;2-methylbut-2-ene
SMILESCC=C(C)C.CCc1ccccc1
InChIInChI=1S/C8H10.C5H10/c1-2-8-6-4-3-5-7-8;1-4-5(2)3/h3-7H,2H2,1H3;4H,1-3H3
InChIKeyGSQQEMOZVMKURT-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.22
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

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;2-methylbut-2-ene?
The IUPAC name of ethylbenzene;2-methylbut-2-ene (CID 145143829) is ethylbenzene;2-methylbut-2-ene.
What is the SMILES notation for ethylbenzene;2-methylbut-2-ene?
The canonical SMILES for ethylbenzene;2-methylbut-2-ene is CC=C(C)C.CCc1ccccc1.
What is the InChIKey of ethylbenzene;2-methylbut-2-ene?
The InChIKey is GSQQEMOZVMKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C5H10/c1-2-8-6-4-3-5-7-8;1-4-5(2)3/h3-7H,2H2,1H3;4H,1-3H3.
What are the key properties of ethylbenzene;2-methylbut-2-ene?
ethylbenzene;2-methylbut-2-ene has a molecular weight of 176.30 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;2-methylbut-2-ene is sourced from PubChem (CID 145143829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).