(E)-4-butoxy-1,1-difluorobut-3-en-2-one

C8H12F2O2 — CID 87477944

IUPAC(E)-4-butoxy-1,1-difluorobut-3-en-2-one
SMILESCCCCO/C=C/C(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3/b6-4+
InChIKeyRGRPONOJAUJNSR-GQCTYLIASA-N
MW178.18 g/mol
LogP2.15
Rot. Bonds6

About (E)-4-butoxy-1,1-difluorobut-3-en-2-one

(E)-4-butoxy-1,1-difluorobut-3-en-2-one (PubChem CID 87477944) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (E)-4-butoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-butoxy-1,1-difluorobut-3-en-2-one
PubChem CID87477944
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(E)-4-butoxy-1,1-difluorobut-3-en-2-one
SMILESCCCCO/C=C/C(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3/b6-4+
InChIKeyRGRPONOJAUJNSR-GQCTYLIASA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-butoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-4-butoxy-1,1-difluorobut-3-en-2-one (CID 87477944) is (E)-4-butoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-butoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-4-butoxy-1,1-difluorobut-3-en-2-one is CCCCO/C=C/C(=O)C(F)F.
What is the InChIKey of (E)-4-butoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is RGRPONOJAUJNSR-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-3-5-12-6-4-7(11)8(9)10/h4,6,8H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-4-butoxy-1,1-difluorobut-3-en-2-one?
(E)-4-butoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 178.18 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 87477944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).