2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid

C21H34O6 — CID 85109407

IUPAC2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid
SMILESCCCCCCCCCCCCCCC1=C(C(=O)O)C(=O)OC1CC(=O)O
InChIInChI=1S/C21H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17(15-18(22)23)27-21(26)19(16)20(24)25/h17H,2-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyIHEQEJAEFRBTAO-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.86
Rot. Bonds16

About 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid

2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid (PubChem CID 85109407) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid
PubChem CID85109407
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid
SMILESCCCCCCCCCCCCCCC1=C(C(=O)O)C(=O)OC1CC(=O)O
InChIInChI=1S/C21H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17(15-18(22)23)27-21(26)19(16)20(24)25/h17H,2-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyIHEQEJAEFRBTAO-UHFFFAOYSA-N
XLogP4.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid (CID 85109407) is 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid is CCCCCCCCCCCCCCC1=C(C(=O)O)C(=O)OC1CC(=O)O.
What is the InChIKey of 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid?
The InChIKey is IHEQEJAEFRBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17(15-18(22)23)27-21(26)19(16)20(24)25/h17H,2-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid?
2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-oxo-3-tetradecyl-2H-furan-4-carboxylic acid is sourced from PubChem (CID 85109407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).