6-amino-7-carboxyoxy-7-oxoheptanoic acid

C8H13NO6 — CID 174448817

IUPAC6-amino-7-carboxyoxy-7-oxoheptanoic acid
SMILESNC(CCCCC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C8H13NO6/c9-5(7(12)15-8(13)14)3-1-2-4-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
InChIKeyJMFOZNZPGVQAMR-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.18
Rot. Bonds6

About 6-amino-7-carboxyoxy-7-oxoheptanoic acid

6-amino-7-carboxyoxy-7-oxoheptanoic acid (PubChem CID 174448817) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 6-amino-7-carboxyoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name6-amino-7-carboxyoxy-7-oxoheptanoic acid
PubChem CID174448817
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name6-amino-7-carboxyoxy-7-oxoheptanoic acid
SMILESNC(CCCCC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C8H13NO6/c9-5(7(12)15-8(13)14)3-1-2-4-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
InChIKeyJMFOZNZPGVQAMR-UHFFFAOYSA-N
XLogP0.18
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-aminooxy-7-oxoheptanoic acid
CID 87229165
6,12-diaminoheptadecanedioic acid
CID 23455605
2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
5-aminododecanedioic acid
CID 3835680
10-(2,6-diaminohexanoylperoxy)-10-oxodecanoic acid
CID 176659726
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
CID 161168741
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
(6S)-6-aminoheptanoic acid
CID 54134193
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
(2S)-2-amino-5-(4-carboxybutanoyloxy)-5-oxopentanoic acid
CID 175510261
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-carboxyoxy-7-oxoheptanoic acid?
The IUPAC name of 6-amino-7-carboxyoxy-7-oxoheptanoic acid (CID 174448817) is 6-amino-7-carboxyoxy-7-oxoheptanoic acid.
What is the SMILES notation for 6-amino-7-carboxyoxy-7-oxoheptanoic acid?
The canonical SMILES for 6-amino-7-carboxyoxy-7-oxoheptanoic acid is NC(CCCCC(=O)O)C(=O)OC(=O)O.
What is the InChIKey of 6-amino-7-carboxyoxy-7-oxoheptanoic acid?
The InChIKey is JMFOZNZPGVQAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c9-5(7(12)15-8(13)14)3-1-2-4-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14).
What are the key properties of 6-amino-7-carboxyoxy-7-oxoheptanoic acid?
6-amino-7-carboxyoxy-7-oxoheptanoic acid has a molecular weight of 219.19 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-carboxyoxy-7-oxoheptanoic acid is sourced from PubChem (CID 174448817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).