nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate

C31H54O6 — CID 54727419

IUPACnonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O
InChIInChI=1S/C31H54O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26(32)29-30(34)27(37-31(29)35)25-28(33)36-24-22-20-18-10-8-6-4-2/h27,34H,3-25H2,1-2H3/t27-/m1/s1
InChIKeyLYOLVXQSEOJEPL-HHHXNRCGSA-N
MW522.77 g/mol
LogP8.46
Rot. Bonds25

About nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate

nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate (PubChem CID 54727419) has the molecular formula C31H54O6 and a molecular weight of 522.77 g/mol. Its IUPAC name is nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate.

Molecular Properties

Compound Namenonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
PubChem CID54727419
Molecular FormulaC31H54O6
Molecular Weight522.77 g/mol
Exact Mass522.39
IUPAC Namenonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O
InChIInChI=1S/C31H54O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26(32)29-30(34)27(37-31(29)35)25-28(33)36-24-22-20-18-10-8-6-4-2/h27,34H,3-25H2,1-2H3/t27-/m1/s1
InChIKeyLYOLVXQSEOJEPL-HHHXNRCGSA-N
XLogP8.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The IUPAC name of nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate (CID 54727419) is nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate.
What is the SMILES notation for nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The canonical SMILES for nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate is CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CC(=O)OCCCCCCCCC)OC1=O.
What is the InChIKey of nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
The InChIKey is LYOLVXQSEOJEPL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H54O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26(32)29-30(34)27(37-31(29)35)25-28(33)36-24-22-20-18-10-8-6-4-2/h27,34H,3-25H2,1-2H3/t27-/m1/s1.
What are the key properties of nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate?
nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate has a molecular weight of 522.77 g/mol, XLogP of 8.46, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate is sourced from PubChem (CID 54727419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).