(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid

C21H34O6 — CID 163070832

IUPAC(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyLXEBVCBNQMHCSK-GOSISDBHSA-N
MW382.50 g/mol
LogP4.56
Rot. Bonds15

About (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid

(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 163070832) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID163070832
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyLXEBVCBNQMHCSK-GOSISDBHSA-N
XLogP4.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid (CID 163070832) is (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid is CC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is LXEBVCBNQMHCSK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
(2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 4.56, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 163070832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).