5-(but-2-enylamino)-5-methylhepta-3,6-dienal

C12H19NO — CID 174341688

IUPAC5-(but-2-enylamino)-5-methylhepta-3,6-dienal
SMILESC=CC(C)(C=CCC=O)NCC=CC
InChIInChI=1S/C12H19NO/c1-4-6-10-13-12(3,5-2)9-7-8-11-14/h4-7,9,11,13H,2,8,10H2,1,3H3
InChIKeyMLWJQUFOMIXYMO-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds7

About 5-(but-2-enylamino)-5-methylhepta-3,6-dienal

5-(but-2-enylamino)-5-methylhepta-3,6-dienal (PubChem CID 174341688) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-(but-2-enylamino)-5-methylhepta-3,6-dienal.

Molecular Properties

Compound Name5-(but-2-enylamino)-5-methylhepta-3,6-dienal
PubChem CID174341688
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-(but-2-enylamino)-5-methylhepta-3,6-dienal
SMILESC=CC(C)(C=CCC=O)NCC=CC
InChIInChI=1S/C12H19NO/c1-4-6-10-13-12(3,5-2)9-7-8-11-14/h4-7,9,11,13H,2,8,10H2,1,3H3
InChIKeyMLWJQUFOMIXYMO-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-(pent-4-en-2-ylamino)hex-3-enal
CID 90835286
(Z)-N-(1-methoxyethyl)-2-methylhex-3-en-2-amine
CID 163907496
2,5-Dimethyl-1,2-dihydropyrrole-5-carbaldehyde
CID 173140486
5-Methyl-5-[3-[methyl(propyl)amino]pent-3-enylamino]hepta-3,6-dienal
CID 174341871
4-Methyl-1,4-bis(methylamino)cyclohexa-2,5-diene-1-carbaldehyde
CID 175238315
3-[[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]amino]propanal
CID 144113024
2-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde
CID 165905560

Frequently Asked Questions

What is the IUPAC name of 5-(but-2-enylamino)-5-methylhepta-3,6-dienal?
The IUPAC name of 5-(but-2-enylamino)-5-methylhepta-3,6-dienal (CID 174341688) is 5-(but-2-enylamino)-5-methylhepta-3,6-dienal.
What is the SMILES notation for 5-(but-2-enylamino)-5-methylhepta-3,6-dienal?
The canonical SMILES for 5-(but-2-enylamino)-5-methylhepta-3,6-dienal is C=CC(C)(C=CCC=O)NCC=CC.
What is the InChIKey of 5-(but-2-enylamino)-5-methylhepta-3,6-dienal?
The InChIKey is MLWJQUFOMIXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-10-13-12(3,5-2)9-7-8-11-14/h4-7,9,11,13H,2,8,10H2,1,3H3.
What are the key properties of 5-(but-2-enylamino)-5-methylhepta-3,6-dienal?
5-(but-2-enylamino)-5-methylhepta-3,6-dienal has a molecular weight of 193.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-2-enylamino)-5-methylhepta-3,6-dienal is sourced from PubChem (CID 174341688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).