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

C21H36O5 — CID 54697561

IUPAC3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one
SMILESCC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H36O5/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(23)19-20(24)18(15-22)26-21(19)25/h16,18,22,24H,3-15H2,1-2H3
InChIKeyLUFRNHLCWMAXIC-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.62
Rot. Bonds15

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

3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one (PubChem CID 54697561) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one
PubChem CID54697561
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one
SMILESCC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H36O5/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(23)19-20(24)18(15-22)26-21(19)25/h16,18,22,24H,3-15H2,1-2H3
InChIKeyLUFRNHLCWMAXIC-UHFFFAOYSA-N
XLogP4.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.62
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-methylpentadecanoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one (CID 54697561) is 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one is CC(C)CCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one?
The InChIKey is LUFRNHLCWMAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(23)19-20(24)18(15-22)26-21(19)25/h16,18,22,24H,3-15H2,1-2H3.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one?
3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one has a molecular weight of 368.51 g/mol, XLogP of 4.62, 15 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-methylpentadecanoyl)-2H-furan-5-one is sourced from PubChem (CID 54697561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).