sodium 6-acetamidohexanoate

C8H14NNaO3 — CID 23665999

IUPACsodium 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO3.Na/c1-7(10)9-6-4-2-3-5-8(11)12;/h2-6H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyUIEHVVUIWRNUKL-UHFFFAOYSA-M
MW195.19 g/mol
LogP-3.56
Rot. Bonds6

About sodium 6-acetamidohexanoate

sodium 6-acetamidohexanoate (PubChem CID 23665999) has the molecular formula C8H14NNaO3 and a molecular weight of 195.19 g/mol. Its IUPAC name is sodium 6-acetamidohexanoate.

Molecular Properties

Compound Namesodium 6-acetamidohexanoate
PubChem CID23665999
Molecular FormulaC8H14NNaO3
Molecular Weight195.19 g/mol
Exact Mass195.09
IUPAC Namesodium 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO3.Na/c1-7(10)9-6-4-2-3-5-8(11)12;/h2-6H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyUIEHVVUIWRNUKL-UHFFFAOYSA-M
XLogP-3.56
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 5-3.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Acetylaminocaproic acid
CID 2005
Acetyllysine
CID 6991978
Zinc acexamate
CID 155354
6-(6-Azaniumylhexanamido)hexanoate
CID 5245705
CID 25201183
CID 25201183
6-(6-Aminohexanamido)hexanoic acid
CID 895
Hexanoic acid, 6-[(1-oxononyl)amino]-
CID 11022006
Hexaneperoxoic acid, 6-(nonylamino)-6-oxo-
CID 21910483
2-Keto-6-acetamidocaproate
CID 21126193
Hexanoic acid, 6-(acetylamino)-, ethyl ester
CID 15881002
6-Acetamido-3-aminohexanoate
CID 25203588
6-[(6-Aminohexyl)amino]-6-oxo-hexanoic Acid
CID 59866394

Frequently Asked Questions

What is the IUPAC name of sodium 6-acetamidohexanoate?
The IUPAC name of sodium 6-acetamidohexanoate (CID 23665999) is sodium 6-acetamidohexanoate.
What is the SMILES notation for sodium 6-acetamidohexanoate?
The canonical SMILES for sodium 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-acetamidohexanoate?
The InChIKey is UIEHVVUIWRNUKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO3.Na/c1-7(10)9-6-4-2-3-5-8(11)12;/h2-6H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-acetamidohexanoate?
sodium 6-acetamidohexanoate has a molecular weight of 195.19 g/mol, XLogP of -3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-acetamidohexanoate is sourced from PubChem (CID 23665999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).