3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial

C11H17NO4 — CID 22406080

IUPAC3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial
SMILESNCC(CC=O)(CC=O)C(CC=O)CC=O
InChIInChI=1S/C11H17NO4/c12-9-11(3-7-15,4-8-16)10(1-5-13)2-6-14/h5-8,10H,1-4,9,12H2
InChIKeyNYNUVKAVYDZJAI-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.10
Rot. Bonds10

About 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial

3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial (PubChem CID 22406080) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial.

Molecular Properties

Compound Name3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial
PubChem CID22406080
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial
SMILESNCC(CC=O)(CC=O)C(CC=O)CC=O
InChIInChI=1S/C11H17NO4/c12-9-11(3-7-15,4-8-16)10(1-5-13)2-6-14/h5-8,10H,1-4,9,12H2
InChIKeyNYNUVKAVYDZJAI-UHFFFAOYSA-N
XLogP-0.10
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial?
The IUPAC name of 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial (CID 22406080) is 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial.
What is the SMILES notation for 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial?
The canonical SMILES for 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial is NCC(CC=O)(CC=O)C(CC=O)CC=O.
What is the InChIKey of 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial?
The InChIKey is NYNUVKAVYDZJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c12-9-11(3-7-15,4-8-16)10(1-5-13)2-6-14/h5-8,10H,1-4,9,12H2.
What are the key properties of 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial?
3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial has a molecular weight of 227.26 g/mol, XLogP of -0.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,4-bis(2-oxoethyl)hexanedial is sourced from PubChem (CID 22406080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).