methyl 2-(5-hexadecylfuran-2-yl)acetate

C23H40O3 — CID 10384193

IUPACmethyl 2-(5-hexadecylfuran-2-yl)acetate
SMILESCCCCCCCCCCCCCCCCc1ccc(CC(=O)OC)o1
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(26-21)20-23(24)25-2/h18-19H,3-17,20H2,1-2H3
InChIKeyRSEGFEUGOMWIRF-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.02
Rot. Bonds17

About methyl 2-(5-hexadecylfuran-2-yl)acetate

methyl 2-(5-hexadecylfuran-2-yl)acetate (PubChem CID 10384193) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl 2-(5-hexadecylfuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-hexadecylfuran-2-yl)acetate
PubChem CID10384193
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namemethyl 2-(5-hexadecylfuran-2-yl)acetate
SMILESCCCCCCCCCCCCCCCCc1ccc(CC(=O)OC)o1
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(26-21)20-23(24)25-2/h18-19H,3-17,20H2,1-2H3
InChIKeyRSEGFEUGOMWIRF-UHFFFAOYSA-N
XLogP7.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-(5-hexadecylfuran-2-yl)acetate?
The IUPAC name of methyl 2-(5-hexadecylfuran-2-yl)acetate (CID 10384193) is methyl 2-(5-hexadecylfuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-hexadecylfuran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-hexadecylfuran-2-yl)acetate is CCCCCCCCCCCCCCCCc1ccc(CC(=O)OC)o1.
What is the InChIKey of methyl 2-(5-hexadecylfuran-2-yl)acetate?
The InChIKey is RSEGFEUGOMWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(26-21)20-23(24)25-2/h18-19H,3-17,20H2,1-2H3.
What are the key properties of methyl 2-(5-hexadecylfuran-2-yl)acetate?
methyl 2-(5-hexadecylfuran-2-yl)acetate has a molecular weight of 364.57 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-hexadecylfuran-2-yl)acetate is sourced from PubChem (CID 10384193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).