(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal

C10H15NO — CID 142311133

IUPAC(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal
SMILESC=C/C(C=O)=C\N=C(/C)CCC
InChIInChI=1S/C10H15NO/c1-4-6-9(3)11-7-10(5-2)8-12/h5,7-8H,2,4,6H2,1,3H3/b10-7+,11-9+
InChIKeyQLWNXMFWVFQGTC-PPZOTWNKSA-N
MW165.24 g/mol
LogP2.52
Rot. Bonds5

About (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal

(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal (PubChem CID 142311133) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal.

Molecular Properties

Compound Name(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal
PubChem CID142311133
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal
SMILESC=C/C(C=O)=C\N=C(/C)CCC
InChIInChI=1S/C10H15NO/c1-4-6-9(3)11-7-10(5-2)8-12/h5,7-8H,2,4,6H2,1,3H3/b10-7+,11-9+
InChIKeyQLWNXMFWVFQGTC-PPZOTWNKSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal?
The IUPAC name of (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal (CID 142311133) is (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal.
What is the SMILES notation for (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal?
The canonical SMILES for (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal is C=C/C(C=O)=C\N=C(/C)CCC.
What is the InChIKey of (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal?
The InChIKey is QLWNXMFWVFQGTC-PPZOTWNKSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-6-9(3)11-7-10(5-2)8-12/h5,7-8H,2,4,6H2,1,3H3/b10-7+,11-9+.
What are the key properties of (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal?
(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal has a molecular weight of 165.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal is sourced from PubChem (CID 142311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).