(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid

C21H34O6 — CID 14655935

IUPAC(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](CCCCCCCCCCCCCCC(=O)O)OC1=O
InChIInChI=1S/C21H34O6/c1-16-19(20(24)25)17(27-21(16)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h17H,2-15H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRKCUYAAZRBRGTN-QGZVFWFLSA-N
MW382.50 g/mol
LogP4.86
Rot. Bonds16

About (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid

(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 14655935) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID14655935
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](CCCCCCCCCCCCCCC(=O)O)OC1=O
InChIInChI=1S/C21H34O6/c1-16-19(20(24)25)17(27-21(16)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h17H,2-15H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyRKCUYAAZRBRGTN-QGZVFWFLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid (CID 14655935) is (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid is CC1=C(C(=O)O)[C@@H](CCCCCCCCCCCCCCC(=O)O)OC1=O.
What is the InChIKey of (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is RKCUYAAZRBRGTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34O6/c1-16-19(20(24)25)17(27-21(16)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h17H,2-15H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-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 (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 14655935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).