methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate

C19H32O5 — CID 19433165

IUPACmethyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate
SMILESCCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)OC
InChIInChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h14-15,19,22H,3-13H2,1-2H3
InChIKeyRNPPTCCWLPIYGW-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.89
Rot. Bonds13

About methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate

methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate (PubChem CID 19433165) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate
PubChem CID19433165
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate
SMILESCCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)OC
InChIInChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h14-15,19,22H,3-13H2,1-2H3
InChIKeyRNPPTCCWLPIYGW-UHFFFAOYSA-N
XLogP3.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate?
The IUPAC name of methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate (CID 19433165) is methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate is CCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)OC.
What is the InChIKey of methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate?
The InChIKey is RNPPTCCWLPIYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-15(18(21)23-2)13-16-14-17(20)24-19(16)22/h14-15,19,22H,3-13H2,1-2H3.
What are the key properties of methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate?
methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate has a molecular weight of 340.46 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate is sourced from PubChem (CID 19433165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).