dihexyl 2-fluoropropanedioate

C15H27FO4 — CID 132517884

IUPACdihexyl 2-fluoropropanedioate
SMILESCCCCCCOC(=O)C(F)C(=O)OCCCCCC
InChIInChI=1S/C15H27FO4/c1-3-5-7-9-11-19-14(17)13(16)15(18)20-12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyGBLGKHFTXBXXMW-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.57
Rot. Bonds12

About dihexyl 2-fluoropropanedioate

dihexyl 2-fluoropropanedioate (PubChem CID 132517884) has the molecular formula C15H27FO4 and a molecular weight of 290.37 g/mol. Its IUPAC name is dihexyl 2-fluoropropanedioate.

Molecular Properties

Compound Namedihexyl 2-fluoropropanedioate
PubChem CID132517884
Molecular FormulaC15H27FO4
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Namedihexyl 2-fluoropropanedioate
SMILESCCCCCCOC(=O)C(F)C(=O)OCCCCCC
InChIInChI=1S/C15H27FO4/c1-3-5-7-9-11-19-14(17)13(16)15(18)20-12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyGBLGKHFTXBXXMW-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihexyl 2-fluoropropanedioate?
The IUPAC name of dihexyl 2-fluoropropanedioate (CID 132517884) is dihexyl 2-fluoropropanedioate.
What is the SMILES notation for dihexyl 2-fluoropropanedioate?
The canonical SMILES for dihexyl 2-fluoropropanedioate is CCCCCCOC(=O)C(F)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-fluoropropanedioate?
The InChIKey is GBLGKHFTXBXXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FO4/c1-3-5-7-9-11-19-14(17)13(16)15(18)20-12-10-8-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of dihexyl 2-fluoropropanedioate?
dihexyl 2-fluoropropanedioate has a molecular weight of 290.37 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-fluoropropanedioate is sourced from PubChem (CID 132517884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).