3,3-dimethylpent-1-en-4-yne

C7H10 — CID 12634655

IUPAC3,3-dimethylpent-1-en-4-yne
SMILESC#CC(C)(C)C=C
InChIInChI=1S/C7H10/c1-5-7(3,4)6-2/h1,6H,2H2,3-4H3
InChIKeyQIVUFCBDRCOFKV-UHFFFAOYSA-N
MW94.16 g/mol
LogP1.83
Rot. Bonds1

About 3,3-dimethylpent-1-en-4-yne

3,3-dimethylpent-1-en-4-yne (PubChem CID 12634655) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is 3,3-dimethylpent-1-en-4-yne.

Molecular Properties

Compound Name3,3-dimethylpent-1-en-4-yne
PubChem CID12634655
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Name3,3-dimethylpent-1-en-4-yne
SMILESC#CC(C)(C)C=C
InChIInChI=1S/C7H10/c1-5-7(3,4)6-2/h1,6H,2H2,3-4H3
InChIKeyQIVUFCBDRCOFKV-UHFFFAOYSA-N
XLogP1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpent-1-en-4-yne?
The IUPAC name of 3,3-dimethylpent-1-en-4-yne (CID 12634655) is 3,3-dimethylpent-1-en-4-yne.
What is the SMILES notation for 3,3-dimethylpent-1-en-4-yne?
The canonical SMILES for 3,3-dimethylpent-1-en-4-yne is C#CC(C)(C)C=C.
What is the InChIKey of 3,3-dimethylpent-1-en-4-yne?
The InChIKey is QIVUFCBDRCOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-5-7(3,4)6-2/h1,6H,2H2,3-4H3.
What are the key properties of 3,3-dimethylpent-1-en-4-yne?
3,3-dimethylpent-1-en-4-yne has a molecular weight of 94.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpent-1-en-4-yne is sourced from PubChem (CID 12634655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).