3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid

C12H21NO5 — CID 54081231

IUPAC3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid
SMILESCCCCCCCCC(C(N)=O)C1(C(=O)O)OO1
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-8-9(10(13)14)12(11(15)16)17-18-12/h9H,2-8H2,1H3,(H2,13,14)(H,15,16)
InChIKeyMNGNWGRBFVSCNV-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.58
Rot. Bonds10

About 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid

3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid (PubChem CID 54081231) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid
PubChem CID54081231
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid
SMILESCCCCCCCCC(C(N)=O)C1(C(=O)O)OO1
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-8-9(10(13)14)12(11(15)16)17-18-12/h9H,2-8H2,1H3,(H2,13,14)(H,15,16)
InChIKeyMNGNWGRBFVSCNV-UHFFFAOYSA-N
XLogP1.58
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 87302701
2-octyldecanamide
CID 19104479
2-butyltetradecanamide
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2-butyldodecanamide
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2-aminododecanamide;hydrochloride
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ethene;2-hexadecyloctadecanamide
CID 87836706

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid?
The IUPAC name of 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid (CID 54081231) is 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid.
What is the SMILES notation for 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid?
The canonical SMILES for 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid is CCCCCCCCC(C(N)=O)C1(C(=O)O)OO1.
What is the InChIKey of 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid?
The InChIKey is MNGNWGRBFVSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-4-5-6-7-8-9(10(13)14)12(11(15)16)17-18-12/h9H,2-8H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid?
3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid is sourced from PubChem (CID 54081231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).