[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate

C21H34O6 — CID 18949908

IUPAC[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)C1=CC(=O)OC1
InChIInChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(26-16(2)22)21(27-17(3)23)18-14-20(24)25-15-18/h14,19,21H,4-13,15H2,1-3H3
InChIKeyOXAYCZPHXUFNAS-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.25
Rot. Bonds14

About [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate

[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate (PubChem CID 18949908) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate
PubChem CID18949908
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)C1=CC(=O)OC1
InChIInChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(26-16(2)22)21(27-17(3)23)18-14-20(24)25-15-18/h14,19,21H,4-13,15H2,1-3H3
InChIKeyOXAYCZPHXUFNAS-UHFFFAOYSA-N
XLogP4.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate?
The IUPAC name of [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate (CID 18949908) is [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate.
What is the SMILES notation for [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate?
The canonical SMILES for [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate is CCCCCCCCCCCC(OC(C)=O)C(OC(C)=O)C1=CC(=O)OC1.
What is the InChIKey of [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate?
The InChIKey is OXAYCZPHXUFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(26-16(2)22)21(27-17(3)23)18-14-20(24)25-15-18/h14,19,21H,4-13,15H2,1-3H3.
What are the key properties of [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate?
[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate has a molecular weight of 382.50 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate is sourced from PubChem (CID 18949908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).