2-amino-6-oxohexanoic acid;1,1-diethoxyethane

C12H25NO5 — CID 87538679

IUPAC2-amino-6-oxohexanoic acid;1,1-diethoxyethane
SMILESCCOC(C)OCC.NC(CCCC=O)C(=O)O
InChIInChI=1S/C6H11NO3.C6H14O2/c7-5(6(9)10)3-1-2-4-8;1-4-7-6(3)8-5-2/h4-5H,1-3,7H2,(H,9,10);6H,4-5H2,1-3H3
InChIKeyCWOUTWBRWLRFEJ-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.17
Rot. Bonds9

About 2-amino-6-oxohexanoic acid;1,1-diethoxyethane

2-amino-6-oxohexanoic acid;1,1-diethoxyethane (PubChem CID 87538679) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-amino-6-oxohexanoic acid;1,1-diethoxyethane.

Molecular Properties

Compound Name2-amino-6-oxohexanoic acid;1,1-diethoxyethane
PubChem CID87538679
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name2-amino-6-oxohexanoic acid;1,1-diethoxyethane
SMILESCCOC(C)OCC.NC(CCCC=O)C(=O)O
InChIInChI=1S/C6H11NO3.C6H14O2/c7-5(6(9)10)3-1-2-4-8;1-4-7-6(3)8-5-2/h4-5H,1-3,7H2,(H,9,10);6H,4-5H2,1-3H3
InChIKeyCWOUTWBRWLRFEJ-UHFFFAOYSA-N
XLogP1.17
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-7-oxoheptanoic acid
CID 141127524
carbonic acid;1,1-diethoxyethane
CID 87827362
(2S)-2-amino-6-oxohexanamide
CID 54192853
2-methyl-6-oxohexanoic acid
CID 19986900
2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal
CID 158267524
2-amino-8-methyldecanoic acid
CID 167110003
acetaldehyde;(2S)-2,6-diaminohexanoic acid
CID 87191323
(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
ethyl 4-methyl-8-oxooctanoate
CID 71371354
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxohexanoic acid;1,1-diethoxyethane?
The IUPAC name of 2-amino-6-oxohexanoic acid;1,1-diethoxyethane (CID 87538679) is 2-amino-6-oxohexanoic acid;1,1-diethoxyethane.
What is the SMILES notation for 2-amino-6-oxohexanoic acid;1,1-diethoxyethane?
The canonical SMILES for 2-amino-6-oxohexanoic acid;1,1-diethoxyethane is CCOC(C)OCC.NC(CCCC=O)C(=O)O.
What is the InChIKey of 2-amino-6-oxohexanoic acid;1,1-diethoxyethane?
The InChIKey is CWOUTWBRWLRFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3.C6H14O2/c7-5(6(9)10)3-1-2-4-8;1-4-7-6(3)8-5-2/h4-5H,1-3,7H2,(H,9,10);6H,4-5H2,1-3H3.
What are the key properties of 2-amino-6-oxohexanoic acid;1,1-diethoxyethane?
2-amino-6-oxohexanoic acid;1,1-diethoxyethane has a molecular weight of 263.33 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxohexanoic acid;1,1-diethoxyethane is sourced from PubChem (CID 87538679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).