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

C21H38O4 — CID 86164679

IUPAC4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-20(23)19(17-22)25-21(18)24/h19,22-23H,2-17H2,1H3
InChIKeyPMVOIPCGSUULKC-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds16

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

4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (PubChem CID 86164679) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
PubChem CID86164679
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-20(23)19(17-22)25-21(18)24/h19,22-23H,2-17H2,1H3
InChIKeyPMVOIPCGSUULKC-UHFFFAOYSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (CID 86164679) is 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is CCCCCCCCCCCCCCCCC1=C(O)C(CO)OC1=O.
What is the InChIKey of 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is PMVOIPCGSUULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-20(23)19(17-22)25-21(18)24/h19,22-23H,2-17H2,1H3.
What are the key properties of 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 354.53 g/mol, XLogP of 5.59, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 86164679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).