3,3-dimethylbut-1-ene

C6H12 — CID 11210

IUPAC3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C
InChIInChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKeyPKXHXOTZMFCXSH-UHFFFAOYSA-N
MW84.16 g/mol
LogP2.22
Rot. Bonds

About 3,3-dimethylbut-1-ene

3,3-dimethylbut-1-ene (PubChem CID 11210) has the molecular formula C6H12 and a molecular weight of 84.16 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name3,3-dimethylbut-1-ene
PubChem CID11210
Molecular FormulaC6H12
Molecular Weight84.16 g/mol
Exact Mass84.09
IUPAC Name3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C
InChIInChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKeyPKXHXOTZMFCXSH-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ene?
The IUPAC name of 3,3-dimethylbut-1-ene (CID 11210) is 3,3-dimethylbut-1-ene.
What is the SMILES notation for 3,3-dimethylbut-1-ene?
The canonical SMILES for 3,3-dimethylbut-1-ene is C=CC(C)(C)C.
What is the InChIKey of 3,3-dimethylbut-1-ene?
The InChIKey is PKXHXOTZMFCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3.
What are the key properties of 3,3-dimethylbut-1-ene?
3,3-dimethylbut-1-ene has a molecular weight of 84.16 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ene is sourced from PubChem (CID 11210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).