3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione

C12H23NO3 — CID 158285749

IUPAC3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione
SMILESCCNC(CCC(=O)C(CC)CO)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-10(8-14)12(16)7-6-11(9(3)15)13-5-2/h10-11,13-14H,4-8H2,1-3H3
InChIKeyGKTJXNUGMWHCNR-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.92
Rot. Bonds9

About 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione

3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione (PubChem CID 158285749) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione.

Molecular Properties

Compound Name3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione
PubChem CID158285749
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione
SMILESCCNC(CCC(=O)C(CC)CO)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-10(8-14)12(16)7-6-11(9(3)15)13-5-2/h10-11,13-14H,4-8H2,1-3H3
InChIKeyGKTJXNUGMWHCNR-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione?
The IUPAC name of 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione (CID 158285749) is 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione.
What is the SMILES notation for 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione?
The canonical SMILES for 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione is CCNC(CCC(=O)C(CC)CO)C(C)=O.
What is the InChIKey of 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione?
The InChIKey is GKTJXNUGMWHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-10(8-14)12(16)7-6-11(9(3)15)13-5-2/h10-11,13-14H,4-8H2,1-3H3.
What are the key properties of 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione?
3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione has a molecular weight of 229.32 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-7-(hydroxymethyl)nonane-2,6-dione is sourced from PubChem (CID 158285749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).