(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal

C11H13NO — CID 82111379

IUPAC(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal
SMILESCC(C)/C(C=O)=C\c1ccncc1
InChIInChI=1S/C11H13NO/c1-9(2)11(8-13)7-10-3-5-12-6-4-10/h3-9H,1-2H3/b11-7-
InChIKeyUJZZRBQEZPGIQY-XFFZJAGNSA-N
MW175.23 g/mol
LogP2.32
Rot. Bonds3

About (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal

(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal (PubChem CID 82111379) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal.

Molecular Properties

Compound Name(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal
PubChem CID82111379
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal
SMILESCC(C)/C(C=O)=C\c1ccncc1
InChIInChI=1S/C11H13NO/c1-9(2)11(8-13)7-10-3-5-12-6-4-10/h3-9H,1-2H3/b11-7-
InChIKeyUJZZRBQEZPGIQY-XFFZJAGNSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-formyl-3-methylbut-1-enyl)benzamide
CID 79334508
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
CID 79334138
2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
CID 79335180
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
4-[(Z)-2-fluoroprop-1-enyl]pyridine
CID 170619141
3-methyl-2-(quinolin-4-ylmethylidene)butanal
CID 79335656
2-methyl-N-(2-methylpropyl)-3-pyridin-4-ylprop-2-en-1-amine
CID 79340967
(2E)-2-(furan-2-ylmethylidene)-3-methylbutanal
CID 82111259
3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
CID 79335409
2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
CID 79334388
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal?
The IUPAC name of (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal (CID 82111379) is (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal.
What is the SMILES notation for (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal?
The canonical SMILES for (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal is CC(C)/C(C=O)=C\c1ccncc1.
What is the InChIKey of (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal?
The InChIKey is UJZZRBQEZPGIQY-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(2)11(8-13)7-10-3-5-12-6-4-10/h3-9H,1-2H3/b11-7-.
What are the key properties of (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal?
(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal has a molecular weight of 175.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal is sourced from PubChem (CID 82111379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).