4-(3,4-dimethylpent-3-en-1-ynyl)pyridine

C12H13N — CID 91319034

IUPAC4-(3,4-dimethylpent-3-en-1-ynyl)pyridine
SMILESCC(C)=C(C)C#Cc1ccncc1
InChIInChI=1S/C12H13N/c1-10(2)11(3)4-5-12-6-8-13-9-7-12/h6-9H,1-3H3
InChIKeyHCBQLPVVKNXIHL-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.79
Rot. Bonds

About 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine

4-(3,4-dimethylpent-3-en-1-ynyl)pyridine (PubChem CID 91319034) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine.

Molecular Properties

Compound Name4-(3,4-dimethylpent-3-en-1-ynyl)pyridine
PubChem CID91319034
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name4-(3,4-dimethylpent-3-en-1-ynyl)pyridine
SMILESCC(C)=C(C)C#Cc1ccncc1
InChIInChI=1S/C12H13N/c1-10(2)11(3)4-5-12-6-8-13-9-7-12/h6-9H,1-3H3
InChIKeyHCBQLPVVKNXIHL-UHFFFAOYSA-N
XLogP2.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine?
The IUPAC name of 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine (CID 91319034) is 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine.
What is the SMILES notation for 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine?
The canonical SMILES for 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine is CC(C)=C(C)C#Cc1ccncc1.
What is the InChIKey of 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine?
The InChIKey is HCBQLPVVKNXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-10(2)11(3)4-5-12-6-8-13-9-7-12/h6-9H,1-3H3.
What are the key properties of 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine?
4-(3,4-dimethylpent-3-en-1-ynyl)pyridine has a molecular weight of 171.24 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpent-3-en-1-ynyl)pyridine is sourced from PubChem (CID 91319034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).