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

C17H30O4 — CID 15037057

IUPAC2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=CC(=O)OC1O
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14-13-16(19)21-17(14)20/h13,15,17-18,20H,2-12H2,1H3
InChIKeyBDPJSKIGKANRBW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.46
Rot. Bonds12

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

2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one (PubChem CID 15037057) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one
PubChem CID15037057
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=CC(=O)OC1O
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14-13-16(19)21-17(14)20/h13,15,17-18,20H,2-12H2,1H3
InChIKeyBDPJSKIGKANRBW-UHFFFAOYSA-N
XLogP3.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.46
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 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one (CID 15037057) is 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one is CCCCCCCCCCCCC(O)C1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one?
The InChIKey is BDPJSKIGKANRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14-13-16(19)21-17(14)20/h13,15,17-18,20H,2-12H2,1H3.
What are the key properties of 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one?
2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one has a molecular weight of 298.42 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxytridecyl)-2H-furan-5-one is sourced from PubChem (CID 15037057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).