2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one

C18H32O4 — CID 15037059

IUPAC2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OC)C1=CC(=O)OC1O
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-16(21-2)15-14-17(19)22-18(15)20/h14,16,18,20H,3-13H2,1-2H3
InChIKeyLTSHUWUXPXDLHH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.11
Rot. Bonds13

About 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one

2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one (PubChem CID 15037059) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one
PubChem CID15037059
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OC)C1=CC(=O)OC1O
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-16(21-2)15-14-17(19)22-18(15)20/h14,16,18,20H,3-13H2,1-2H3
InChIKeyLTSHUWUXPXDLHH-UHFFFAOYSA-N
XLogP4.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
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 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one (CID 15037059) is 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one is CCCCCCCCCCCCC(OC)C1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one?
The InChIKey is LTSHUWUXPXDLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-16(21-2)15-14-17(19)22-18(15)20/h14,16,18,20H,3-13H2,1-2H3.
What are the key properties of 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one?
2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one has a molecular weight of 312.45 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-methoxytridecyl)-2H-furan-5-one is sourced from PubChem (CID 15037059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).