4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid

C12H21NO5 — CID 113280130

IUPAC4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyZQFASYDAUKBCDA-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.55
Rot. Bonds7

About 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid

4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid (PubChem CID 113280130) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
PubChem CID113280130
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyZQFASYDAUKBCDA-UHFFFAOYSA-N
XLogP0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
4-[(6-amino-4-methylhexanoyl)amino]oxane-4-carboxylic acid
CID 115292419
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
4-[(2-cyclobutylacetyl)amino]oxane-4-carboxylic acid
CID 103162101
1-[3-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910125
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid (CID 113280130) is 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid is CCOCCCC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The InChIKey is ZQFASYDAUKBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 113280130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).