1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane

C10H19FO — CID 138726593

IUPAC1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane
SMILESC/C=C/COCC(C)(C)C(C)F
InChIInChI=1S/C10H19FO/c1-5-6-7-12-8-10(3,4)9(2)11/h5-6,9H,7-8H2,1-4H3/b6-5+
InChIKeyRPUHVOBNARDXSX-AATRIKPKSA-N
MW174.26 g/mol
LogP2.96
Rot. Bonds5

About 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane

1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane (PubChem CID 138726593) has the molecular formula C10H19FO and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane
PubChem CID138726593
Molecular FormulaC10H19FO
Molecular Weight174.26 g/mol
Exact Mass174.14
IUPAC Name1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane
SMILESC/C=C/COCC(C)(C)C(C)F
InChIInChI=1S/C10H19FO/c1-5-6-7-12-8-10(3,4)9(2)11/h5-6,9H,7-8H2,1-4H3/b6-5+
InChIKeyRPUHVOBNARDXSX-AATRIKPKSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane?
The IUPAC name of 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane (CID 138726593) is 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane?
The canonical SMILES for 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane is C/C=C/COCC(C)(C)C(C)F.
What is the InChIKey of 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane?
The InChIKey is RPUHVOBNARDXSX-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19FO/c1-5-6-7-12-8-10(3,4)9(2)11/h5-6,9H,7-8H2,1-4H3/b6-5+.
What are the key properties of 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane?
1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane has a molecular weight of 174.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-3-fluoro-2,2-dimethylbutane is sourced from PubChem (CID 138726593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).