4-(3,5-dimethyl-2-pyridinyl)but-3-enal

C11H13NO — CID 170481581

IUPAC4-(3,5-dimethyl-2-pyridinyl)but-3-enal
SMILESCc1cnc(C=CCC=O)c(C)c1
InChIInChI=1S/C11H13NO/c1-9-7-10(2)11(12-8-9)5-3-4-6-13/h3,5-8H,4H2,1-2H3
InChIKeyRSMYVOMVSUZMLX-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.30
Rot. Bonds3

About 4-(3,5-dimethyl-2-pyridinyl)but-3-enal

4-(3,5-dimethyl-2-pyridinyl)but-3-enal (PubChem CID 170481581) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-(3,5-dimethyl-2-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(3,5-dimethyl-2-pyridinyl)but-3-enal
PubChem CID170481581
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-(3,5-dimethyl-2-pyridinyl)but-3-enal
SMILESCc1cnc(C=CCC=O)c(C)c1
InChIInChI=1S/C11H13NO/c1-9-7-10(2)11(12-8-9)5-3-4-6-13/h3,5-8H,4H2,1-2H3
InChIKeyRSMYVOMVSUZMLX-UHFFFAOYSA-N
XLogP2.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-2-pyridinyl)but-3-enal?
The IUPAC name of 4-(3,5-dimethyl-2-pyridinyl)but-3-enal (CID 170481581) is 4-(3,5-dimethyl-2-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(3,5-dimethyl-2-pyridinyl)but-3-enal?
The canonical SMILES for 4-(3,5-dimethyl-2-pyridinyl)but-3-enal is Cc1cnc(C=CCC=O)c(C)c1.
What is the InChIKey of 4-(3,5-dimethyl-2-pyridinyl)but-3-enal?
The InChIKey is RSMYVOMVSUZMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-7-10(2)11(12-8-9)5-3-4-6-13/h3,5-8H,4H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-2-pyridinyl)but-3-enal?
4-(3,5-dimethyl-2-pyridinyl)but-3-enal has a molecular weight of 175.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-2-pyridinyl)but-3-enal is sourced from PubChem (CID 170481581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).