2-hexoxypropanoyl fluoride

C9H17FO2 — CID 139957483

IUPAC2-hexoxypropanoyl fluoride
SMILESCCCCCCOC(C)C(=O)F
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-7-12-8(2)9(10)11/h8H,3-7H2,1-2H3
InChIKeyQYULROLSLACQDK-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.47
Rot. Bonds7

About 2-hexoxypropanoyl fluoride

2-hexoxypropanoyl fluoride (PubChem CID 139957483) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 2-hexoxypropanoyl fluoride.

Molecular Properties

Compound Name2-hexoxypropanoyl fluoride
PubChem CID139957483
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name2-hexoxypropanoyl fluoride
SMILESCCCCCCOC(C)C(=O)F
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-7-12-8(2)9(10)11/h8H,3-7H2,1-2H3
InChIKeyQYULROLSLACQDK-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxypropanoyl fluoride?
The IUPAC name of 2-hexoxypropanoyl fluoride (CID 139957483) is 2-hexoxypropanoyl fluoride.
What is the SMILES notation for 2-hexoxypropanoyl fluoride?
The canonical SMILES for 2-hexoxypropanoyl fluoride is CCCCCCOC(C)C(=O)F.
What is the InChIKey of 2-hexoxypropanoyl fluoride?
The InChIKey is QYULROLSLACQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-3-4-5-6-7-12-8(2)9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 2-hexoxypropanoyl fluoride?
2-hexoxypropanoyl fluoride has a molecular weight of 176.23 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxypropanoyl fluoride is sourced from PubChem (CID 139957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).