2-(pentylamino)hex-5-enal

C11H21NO — CID 56979659

IUPAC2-(pentylamino)hex-5-enal
SMILESC=CCCC(C=O)NCCCCC
InChIInChI=1S/C11H21NO/c1-3-5-7-9-12-11(10-13)8-6-4-2/h4,10-12H,2-3,5-9H2,1H3
InChIKeyQPKKWMUTIKQQHE-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.30
Rot. Bonds9

About 2-(pentylamino)hex-5-enal

2-(pentylamino)hex-5-enal (PubChem CID 56979659) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-(pentylamino)hex-5-enal.

Molecular Properties

Compound Name2-(pentylamino)hex-5-enal
PubChem CID56979659
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-(pentylamino)hex-5-enal
SMILESC=CCCC(C=O)NCCCCC
InChIInChI=1S/C11H21NO/c1-3-5-7-9-12-11(10-13)8-6-4-2/h4,10-12H,2-3,5-9H2,1H3
InChIKeyQPKKWMUTIKQQHE-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)hex-5-enal?
The IUPAC name of 2-(pentylamino)hex-5-enal (CID 56979659) is 2-(pentylamino)hex-5-enal.
What is the SMILES notation for 2-(pentylamino)hex-5-enal?
The canonical SMILES for 2-(pentylamino)hex-5-enal is C=CCCC(C=O)NCCCCC.
What is the InChIKey of 2-(pentylamino)hex-5-enal?
The InChIKey is QPKKWMUTIKQQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-5-7-9-12-11(10-13)8-6-4-2/h4,10-12H,2-3,5-9H2,1H3.
What are the key properties of 2-(pentylamino)hex-5-enal?
2-(pentylamino)hex-5-enal has a molecular weight of 183.29 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)hex-5-enal is sourced from PubChem (CID 56979659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).