octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate

C17H26O7 — CID 14883437

IUPACoctyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate
SMILESCCCCCCCCOC(=O)CC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H26O7/c1-3-4-5-6-7-8-9-22-15(19)11-14(23-12(2)18)13-10-16(20)24-17(13)21/h10,14,17,21H,3-9,11H2,1-2H3
InChIKeyQUYGGTOQESXVPK-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.01
Rot. Bonds11

About octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate

octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate (PubChem CID 14883437) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate.

Molecular Properties

Compound Nameoctyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate
PubChem CID14883437
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nameoctyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate
SMILESCCCCCCCCOC(=O)CC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H26O7/c1-3-4-5-6-7-8-9-22-15(19)11-14(23-12(2)18)13-10-16(20)24-17(13)21/h10,14,17,21H,3-9,11H2,1-2H3
InChIKeyQUYGGTOQESXVPK-UHFFFAOYSA-N
XLogP2.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate?
The IUPAC name of octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate (CID 14883437) is octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate.
What is the SMILES notation for octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate?
The canonical SMILES for octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate is CCCCCCCCOC(=O)CC(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate?
The InChIKey is QUYGGTOQESXVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-3-4-5-6-7-8-9-22-15(19)11-14(23-12(2)18)13-10-16(20)24-17(13)21/h10,14,17,21H,3-9,11H2,1-2H3.
What are the key properties of octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate?
octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate has a molecular weight of 342.39 g/mol, XLogP of 2.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propanoate is sourced from PubChem (CID 14883437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).