(E)-1-butoxy-4,4-difluoropent-1-en-3-one

C9H14F2O2 — CID 155465033

IUPAC(E)-1-butoxy-4,4-difluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(C)(F)F
InChIInChI=1S/C9H14F2O2/c1-3-4-6-13-7-5-8(12)9(2,10)11/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyYNMCCZSRKVHUBI-FNORWQNLSA-N
MW192.21 g/mol
LogP2.54
Rot. Bonds6

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

(E)-1-butoxy-4,4-difluoropent-1-en-3-one (PubChem CID 155465033) has the molecular formula C9H14F2O2 and a molecular weight of 192.21 g/mol. Its IUPAC name is (E)-1-butoxy-4,4-difluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-butoxy-4,4-difluoropent-1-en-3-one
PubChem CID155465033
Molecular FormulaC9H14F2O2
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name(E)-1-butoxy-4,4-difluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(C)(F)F
InChIInChI=1S/C9H14F2O2/c1-3-4-6-13-7-5-8(12)9(2,10)11/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyYNMCCZSRKVHUBI-FNORWQNLSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.54
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)-1-butoxy-4,4-difluoropent-1-en-3-one?
The IUPAC name of (E)-1-butoxy-4,4-difluoropent-1-en-3-one (CID 155465033) is (E)-1-butoxy-4,4-difluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-butoxy-4,4-difluoropent-1-en-3-one?
The canonical SMILES for (E)-1-butoxy-4,4-difluoropent-1-en-3-one is CCCCO/C=C/C(=O)C(C)(F)F.
What is the InChIKey of (E)-1-butoxy-4,4-difluoropent-1-en-3-one?
The InChIKey is YNMCCZSRKVHUBI-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-3-4-6-13-7-5-8(12)9(2,10)11/h5,7H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of (E)-1-butoxy-4,4-difluoropent-1-en-3-one?
(E)-1-butoxy-4,4-difluoropent-1-en-3-one has a molecular weight of 192.21 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-4,4-difluoropent-1-en-3-one is sourced from PubChem (CID 155465033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).