(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid

C22H38O4 — CID 132578554

IUPAC(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(21(23)24)18(2)22(25)26-19/h19H,3-17H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyZOZVMQGVRDVZLD-IBGZPJMESA-N
MW366.54 g/mol
LogP6.18
Rot. Bonds16

About (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid

(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 132578554) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
PubChem CID132578554
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(21(23)24)18(2)22(25)26-19/h19H,3-17H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyZOZVMQGVRDVZLD-IBGZPJMESA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.18
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 (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid (CID 132578554) is (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid is CCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is ZOZVMQGVRDVZLD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(21(23)24)18(2)22(25)26-19/h19H,3-17H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid?
(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid has a molecular weight of 366.54 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 132578554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).