4-(methylamino)-4-(3-oxopropyl)heptanedial

C11H19NO3 — CID 58472350

IUPAC4-(methylamino)-4-(3-oxopropyl)heptanedial
SMILESCNC(CCC=O)(CCC=O)CCC=O
InChIInChI=1S/C11H19NO3/c1-12-11(5-2-8-13,6-3-9-14)7-4-10-15/h8-10,12H,2-7H2,1H3
InChIKeyJGHUILLNFILMRU-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.88
Rot. Bonds10

About 4-(methylamino)-4-(3-oxopropyl)heptanedial

4-(methylamino)-4-(3-oxopropyl)heptanedial (PubChem CID 58472350) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(methylamino)-4-(3-oxopropyl)heptanedial.

Molecular Properties

Compound Name4-(methylamino)-4-(3-oxopropyl)heptanedial
PubChem CID58472350
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(methylamino)-4-(3-oxopropyl)heptanedial
SMILESCNC(CCC=O)(CCC=O)CCC=O
InChIInChI=1S/C11H19NO3/c1-12-11(5-2-8-13,6-3-9-14)7-4-10-15/h8-10,12H,2-7H2,1H3
InChIKeyJGHUILLNFILMRU-UHFFFAOYSA-N
XLogP0.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-(3-oxopropyl)heptanedial?
The IUPAC name of 4-(methylamino)-4-(3-oxopropyl)heptanedial (CID 58472350) is 4-(methylamino)-4-(3-oxopropyl)heptanedial.
What is the SMILES notation for 4-(methylamino)-4-(3-oxopropyl)heptanedial?
The canonical SMILES for 4-(methylamino)-4-(3-oxopropyl)heptanedial is CNC(CCC=O)(CCC=O)CCC=O.
What is the InChIKey of 4-(methylamino)-4-(3-oxopropyl)heptanedial?
The InChIKey is JGHUILLNFILMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-12-11(5-2-8-13,6-3-9-14)7-4-10-15/h8-10,12H,2-7H2,1H3.
What are the key properties of 4-(methylamino)-4-(3-oxopropyl)heptanedial?
4-(methylamino)-4-(3-oxopropyl)heptanedial has a molecular weight of 213.28 g/mol, XLogP of 0.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-(3-oxopropyl)heptanedial is sourced from PubChem (CID 58472350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).