ethane;3-methylbut-2-en-2-ylbenzene

C13H20 — CID 91173123

IUPACethane;3-methylbut-2-en-2-ylbenzene
SMILESCC.CC(C)=C(C)c1ccccc1
InChIInChI=1S/C11H14.C2H6/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h4-8H,1-3H3;1-2H3
InChIKeyJVZSBUSWSLXISY-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.53
Rot. Bonds1

About ethane;3-methylbut-2-en-2-ylbenzene

ethane;3-methylbut-2-en-2-ylbenzene (PubChem CID 91173123) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is ethane;3-methylbut-2-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;3-methylbut-2-en-2-ylbenzene
PubChem CID91173123
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Nameethane;3-methylbut-2-en-2-ylbenzene
SMILESCC.CC(C)=C(C)c1ccccc1
InChIInChI=1S/C11H14.C2H6/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h4-8H,1-3H3;1-2H3
InChIKeyJVZSBUSWSLXISY-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;3-methylbut-2-en-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbut-2-en-2-ylbenzene?
The IUPAC name of ethane;3-methylbut-2-en-2-ylbenzene (CID 91173123) is ethane;3-methylbut-2-en-2-ylbenzene.
What is the SMILES notation for ethane;3-methylbut-2-en-2-ylbenzene?
The canonical SMILES for ethane;3-methylbut-2-en-2-ylbenzene is CC.CC(C)=C(C)c1ccccc1.
What is the InChIKey of ethane;3-methylbut-2-en-2-ylbenzene?
The InChIKey is JVZSBUSWSLXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C2H6/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of ethane;3-methylbut-2-en-2-ylbenzene?
ethane;3-methylbut-2-en-2-ylbenzene has a molecular weight of 176.30 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbut-2-en-2-ylbenzene is sourced from PubChem (CID 91173123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).