4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid

C13H25NO3 — CID 66246276

IUPAC4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid
SMILESCCCCCCN(CC)C1COCC1C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-14(4-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyVNHBXZKNSQTMCJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds8

About 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid

4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid (PubChem CID 66246276) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid
PubChem CID66246276
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid
SMILESCCCCCCN(CC)C1COCC1C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-7-8-14(4-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyVNHBXZKNSQTMCJ-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid (CID 66246276) is 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid is CCCCCCN(CC)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid?
The InChIKey is VNHBXZKNSQTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-6-7-8-14(4-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid?
4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(hexyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).