3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one

C21H36O5 — CID 21145938

IUPAC3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O
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/h19,22,24H,2-16H2,1H3
InChIKeyBBDJJNHLJCEYJG-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.97
Rot. Bonds16

About 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one

3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one (PubChem CID 21145938) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one.

Molecular Properties

Compound Name3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
PubChem CID21145938
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O
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/h19,22,24H,2-16H2,1H3
InChIKeyBBDJJNHLJCEYJG-UHFFFAOYSA-N
XLogP4.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
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

4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
CID 21145936
3-hexanoyl-6-methylpyran-2,4-dione
CID 71661075
3-nonanoyloxolane-2,4-dione
CID 91582235
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
CID 144516052
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
3-tridecan-3-ylideneoxiran-2-one
CID 140980227
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
CID 162905253

Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one?
The IUPAC name of 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one (CID 21145938) is 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one.
What is the SMILES notation for 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one?
The canonical SMILES for 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one is CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O.
What is the InChIKey of 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one?
The InChIKey is BBDJJNHLJCEYJG-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/h19,22,24H,2-16H2,1H3.
What are the key properties of 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one?
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one has a molecular weight of 368.51 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one is sourced from PubChem (CID 21145938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).