4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal

C11H19NO — CID 166891391

IUPAC4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal
SMILESC=C(C)/C=C/CN(C)CCCC=O
InChIInChI=1S/C11H19NO/c1-11(2)7-6-9-12(3)8-4-5-10-13/h6-7,10H,1,4-5,8-9H2,2-3H3/b7-6+
InChIKeyVYWQAQORONPADP-VOTSOKGWSA-N
MW181.28 g/mol
LogP2.03
Rot. Bonds7

About 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal

4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal (PubChem CID 166891391) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal.

Molecular Properties

Compound Name4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal
PubChem CID166891391
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal
SMILESC=C(C)/C=C/CN(C)CCCC=O
InChIInChI=1S/C11H19NO/c1-11(2)7-6-9-12(3)8-4-5-10-13/h6-7,10H,1,4-5,8-9H2,2-3H3/b7-6+
InChIKeyVYWQAQORONPADP-VOTSOKGWSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal?
The IUPAC name of 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal (CID 166891391) is 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal.
What is the SMILES notation for 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal?
The canonical SMILES for 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal is C=C(C)/C=C/CN(C)CCCC=O.
What is the InChIKey of 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal?
The InChIKey is VYWQAQORONPADP-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2)7-6-9-12(3)8-4-5-10-13/h6-7,10H,1,4-5,8-9H2,2-3H3/b7-6+.
What are the key properties of 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal?
4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal has a molecular weight of 181.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2E)-4-methylpenta-2,4-dienyl]amino]butanal is sourced from PubChem (CID 166891391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).