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

C21H36O5 — CID 25067890

IUPAC3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)OC(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
InChIKeyCPQQKPHTOQWKMF-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.14
Rot. Bonds16

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

3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione (PubChem CID 25067890) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
PubChem CID25067890
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)OC(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
InChIKeyCPQQKPHTOQWKMF-UHFFFAOYSA-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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Related Compounds

from Rollinia papilionella
CID 339203
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
3S-hydroxy-4R-methyl-2S-(n-eicosanyl)butanolide
CID 155566481
Debilisone B
CID 46919581
(R)-5-Hydroxymethyl-4-tetradecanoyl-dihydro-furan-2-one
CID 44276141
(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(2R,3R,4S)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268452
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
CID 44286211
(2S,3R,4R)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 10452038
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10359164
4-Hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 14188591

Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The IUPAC name of 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione (CID 25067890) is 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione.
What is the SMILES notation for 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The canonical SMILES for 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione is CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(CO)C1=O.
What is the InChIKey of 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
The InChIKey is CPQQKPHTOQWKMF-UHFFFAOYSA-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.
What are the key properties of 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione?
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 3-hexadecanoyl-5-(hydroxymethyl)oxolane-2,4-dione is sourced from PubChem (CID 25067890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).