2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid

C11H21NO4 — CID 175833468

IUPAC2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid
SMILES[2H]OC(=O)C(CCCCN(CC)CC)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-12(4-2)8-6-5-7-9(10(13)14)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)/i/hD
InChIKeyYXIAEHSOJVMLEJ-DYCDLGHISA-N
MW232.30 g/mol
LogP1.28
Rot. Bonds9

About 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid

2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid (PubChem CID 175833468) has the molecular formula C11H21NO4 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid.

Molecular Properties

Compound Name2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid
PubChem CID175833468
Molecular FormulaC11H21NO4
Molecular Weight232.30 g/mol
Exact Mass232.15
IUPAC Name2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid
SMILES[2H]OC(=O)C(CCCCN(CC)CC)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-12(4-2)8-6-5-7-9(10(13)14)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)/i/hD
InChIKeyYXIAEHSOJVMLEJ-DYCDLGHISA-N
XLogP1.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
2-[4-(diethylamino)butyl]butanedioic acid
CID 71543980
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]propanedioic acid
CID 175979661
6-(diethylamino)hexane-1,2-diol
CID 18995566
2-amino-3-[3-(diethylamino)propyl-ethylamino]propanoic acid
CID 102994758
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-(diethylamino)-6-[dodecyl(ethyl)amino]hexanoic acid
CID 155231128
7-(diethylamino)heptan-2-ol
CID 168866586
(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
CID 170287078
bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate
CID 139667146
N,N-diethyl-16-methylheptadecan-1-amine
CID 22925563

Frequently Asked Questions

What is the IUPAC name of 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid?
The IUPAC name of 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid (CID 175833468) is 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid.
What is the SMILES notation for 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid?
The canonical SMILES for 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid is [2H]OC(=O)C(CCCCN(CC)CC)C(=O)O.
What is the InChIKey of 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid?
The InChIKey is YXIAEHSOJVMLEJ-DYCDLGHISA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-12(4-2)8-6-5-7-9(10(13)14)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)/i/hD.
What are the key properties of 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid?
2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid has a molecular weight of 232.30 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid is sourced from PubChem (CID 175833468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).