decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate

C26H44O7 — CID 54727415

IUPACdecyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O
InChIInChI=1S/C26H44O7/c1-3-5-7-9-11-13-15-17-19-32-25(29)23-24(28)21(33-26(23)30)20-22(27)31-18-16-14-12-10-8-6-4-2/h21,28H,3-20H2,1-2H3/t21-/m1/s1
InChIKeyZKIYUHPYPNVZNA-OAQYLSRUSA-N
MW468.63 g/mol
LogP6.09
Rot. Bonds20

About decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate

decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54727415) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Namedecyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54727415
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Namedecyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O
InChIInChI=1S/C26H44O7/c1-3-5-7-9-11-13-15-17-19-32-25(29)23-24(28)21(33-26(23)30)20-22(27)31-18-16-14-12-10-8-6-4-2/h21,28H,3-20H2,1-2H3/t21-/m1/s1
InChIKeyZKIYUHPYPNVZNA-OAQYLSRUSA-N
XLogP6.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate (CID 54727415) is decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate is CCCCCCCCCCOC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O.
What is the InChIKey of decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is ZKIYUHPYPNVZNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H44O7/c1-3-5-7-9-11-13-15-17-19-32-25(29)23-24(28)21(33-26(23)30)20-22(27)31-18-16-14-12-10-8-6-4-2/h21,28H,3-20H2,1-2H3/t21-/m1/s1.
What are the key properties of decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate?
decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 468.63 g/mol, XLogP of 6.09, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54727415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).