(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one

C9H13FO — CID 163639005

IUPAC(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
SMILESC=CC(C)(F)/C(C)=C/C(C)=O
InChIInChI=1S/C9H13FO/c1-5-9(4,10)7(2)6-8(3)11/h5-6H,1H2,2-4H3/b7-6+
InChIKeyICPDAYMEXKOJPJ-VOTSOKGWSA-N
MW156.20 g/mol
LogP2.44
Rot. Bonds3

About (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one

(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one (PubChem CID 163639005) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
PubChem CID163639005
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
SMILESC=CC(C)(F)/C(C)=C/C(C)=O
InChIInChI=1S/C9H13FO/c1-5-9(4,10)7(2)6-8(3)11/h5-6H,1H2,2-4H3/b7-6+
InChIKeyICPDAYMEXKOJPJ-VOTSOKGWSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.44
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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Related Compounds

(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
CID 12601610
5-hydroxy-4,5-dimethylhex-3-en-2-one
CID 91550756
3,3-difluoro-4,4-dimethylhex-5-en-2-one
CID 11084183
5-methoxy-4,5-dimethylhex-3-en-2-one
CID 91074265
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
CID 90918047
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one?
The IUPAC name of (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one (CID 163639005) is (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one?
The canonical SMILES for (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one is C=CC(C)(F)/C(C)=C/C(C)=O.
What is the InChIKey of (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one?
The InChIKey is ICPDAYMEXKOJPJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13FO/c1-5-9(4,10)7(2)6-8(3)11/h5-6H,1H2,2-4H3/b7-6+.
What are the key properties of (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one?
(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one has a molecular weight of 156.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one is sourced from PubChem (CID 163639005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).