(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one

C10H14F2O — CID 58088311

IUPAC(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one
SMILESC=CC(F)(F)C(=O)/C=C/CC(C)C
InChIInChI=1S/C10H14F2O/c1-4-10(11,12)9(13)7-5-6-8(2)3/h4-5,7-8H,1,6H2,2-3H3/b7-5+
InChIKeyREFODWLVVJABGT-FNORWQNLSA-N
MW188.22 g/mol
LogP2.98
Rot. Bonds5

About (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one

(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one (PubChem CID 58088311) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one.

Molecular Properties

Compound Name(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one
PubChem CID58088311
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one
SMILESC=CC(F)(F)C(=O)/C=C/CC(C)C
InChIInChI=1S/C10H14F2O/c1-4-10(11,12)9(13)7-5-6-8(2)3/h4-5,7-8H,1,6H2,2-3H3/b7-5+
InChIKeyREFODWLVVJABGT-FNORWQNLSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one?
The IUPAC name of (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one (CID 58088311) is (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one.
What is the SMILES notation for (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one?
The canonical SMILES for (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one is C=CC(F)(F)C(=O)/C=C/CC(C)C.
What is the InChIKey of (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one?
The InChIKey is REFODWLVVJABGT-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14F2O/c1-4-10(11,12)9(13)7-5-6-8(2)3/h4-5,7-8H,1,6H2,2-3H3/b7-5+.
What are the key properties of (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one?
(5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one has a molecular weight of 188.22 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,3-difluoro-8-methylnona-1,5-dien-4-one is sourced from PubChem (CID 58088311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).