(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne

C12H21Br — CID 160782894

IUPAC(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.CC(C)(C)/C=C/Br
InChIInChI=1S/C6H11Br.C6H10/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5H,1-3H3;1H,2-4H3/b5-4+;
InChIKeySAUVPEJGQZGVLI-FXRZFVDSSA-N
MW245.20 g/mol
LogP4.61
Rot. Bonds

About (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne

(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne (PubChem CID 160782894) has the molecular formula C12H21Br and a molecular weight of 245.20 g/mol. Its IUPAC name is (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne.

Molecular Properties

Compound Name(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne
PubChem CID160782894
Molecular FormulaC12H21Br
Molecular Weight245.20 g/mol
Exact Mass244.08
IUPAC Name(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.CC(C)(C)/C=C/Br
InChIInChI=1S/C6H11Br.C6H10/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5H,1-3H3;1H,2-4H3/b5-4+;
InChIKeySAUVPEJGQZGVLI-FXRZFVDSSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne?
The IUPAC name of (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne (CID 160782894) is (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne.
What is the SMILES notation for (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne?
The canonical SMILES for (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne is C#CC(C)(C)C.CC(C)(C)/C=C/Br.
What is the InChIKey of (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne?
The InChIKey is SAUVPEJGQZGVLI-FXRZFVDSSA-N. The full InChI is InChI=1S/C6H11Br.C6H10/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5H,1-3H3;1H,2-4H3/b5-4+;.
What are the key properties of (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne?
(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne has a molecular weight of 245.20 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne is sourced from PubChem (CID 160782894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).