(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione

C21H36O5 — CID 15391946

IUPAC(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)O[C@H](CO)C1=O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18-19,22H,2-16H2,1H3/t18-,19?/m1/s1
InChIKeyCPQQKPHTOQWKMF-MRTLOADZSA-N
MW368.51 g/mol
LogP4.14
Rot. Bonds16

About (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione

(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione (PubChem CID 15391946) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
PubChem CID15391946
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)O[C@H](CO)C1=O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18-19,22H,2-16H2,1H3/t18-,19?/m1/s1
InChIKeyCPQQKPHTOQWKMF-MRTLOADZSA-N
XLogP4.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The IUPAC name of (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione (CID 15391946) is (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione.
What is the SMILES notation for (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The canonical SMILES for (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione is CCCCCCCCCCCCCCCC(=O)C1C(=O)O[C@H](CO)C1=O.
What is the InChIKey of (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The InChIKey is CPQQKPHTOQWKMF-MRTLOADZSA-N. The full InChI is InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18-19,22H,2-16H2,1H3/t18-,19?/m1/s1.
What are the key properties of (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
(5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione has a molecular weight of 368.51 g/mol, XLogP of 4.14, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione is sourced from PubChem (CID 15391946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).