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

C19H32O5 — CID 54684785

IUPAC3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3
InChIKeyUZLIDCIQVRHKOP-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.99
Rot. Bonds14

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

3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one (PubChem CID 54684785) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
PubChem CID54684785
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3
InChIKeyUZLIDCIQVRHKOP-UHFFFAOYSA-N
XLogP3.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.99
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-tetradecanoyl-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one (CID 54684785) is 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one is CCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one?
The InChIKey is UZLIDCIQVRHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one?
3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one has a molecular weight of 340.46 g/mol, XLogP of 3.99, 14 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-tetradecanoyl-2H-furan-5-one is sourced from PubChem (CID 54684785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).