3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one

C22H38O5 — CID 54719892

IUPAC3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
SMILESCCC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C22H38O5/c1-3-17(2)14-12-10-8-6-4-5-7-9-11-13-15-18(24)20-21(25)19(16-23)27-22(20)26/h17,19,23,25H,3-16H2,1-2H3
InChIKeyJMYQJDUUCSPPND-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.01
Rot. Bonds16

About 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one

3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one (PubChem CID 54719892) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
PubChem CID54719892
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
SMILESCCC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C22H38O5/c1-3-17(2)14-12-10-8-6-4-5-7-9-11-13-15-18(24)20-21(25)19(16-23)27-22(20)26/h17,19,23,25H,3-16H2,1-2H3
InChIKeyJMYQJDUUCSPPND-UHFFFAOYSA-N
XLogP5.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one (CID 54719892) is 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one is CCC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one?
The InChIKey is JMYQJDUUCSPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-17(2)14-12-10-8-6-4-5-7-9-11-13-15-18(24)20-21(25)19(16-23)27-22(20)26/h17,19,23,25H,3-16H2,1-2H3.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one?
3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one has a molecular weight of 382.54 g/mol, XLogP of 5.01, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one is sourced from PubChem (CID 54719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).