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

C9H13FO — CID 143118686

IUPAC(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one
SMILESCC(=O)/C=C(/C)C(F)=C(C)C
InChIInChI=1S/C9H13FO/c1-6(2)9(10)7(3)5-8(4)11/h5H,1-4H3/b7-5-
InChIKeyXSMBZMAOYPOJLZ-ALCCZGGFSA-N
MW156.20 g/mol
LogP2.79
Rot. Bonds2

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

(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one (PubChem CID 143118686) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one
PubChem CID143118686
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one
SMILESCC(=O)/C=C(/C)C(F)=C(C)C
InChIInChI=1S/C9H13FO/c1-6(2)9(10)7(3)5-8(4)11/h5H,1-4H3/b7-5-
InChIKeyXSMBZMAOYPOJLZ-ALCCZGGFSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
acetyl 2-methyl-4-oxopent-2-enoate
CID 175251426
(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
CID 163264892
(E)-4-methylsulfanylpent-3-en-2-one
CID 5463352
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one?
The IUPAC name of (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one (CID 143118686) is (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one.
What is the SMILES notation for (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one?
The canonical SMILES for (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one is CC(=O)/C=C(/C)C(F)=C(C)C.
What is the InChIKey of (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one?
The InChIKey is XSMBZMAOYPOJLZ-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13FO/c1-6(2)9(10)7(3)5-8(4)11/h5H,1-4H3/b7-5-.
What are the key properties of (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one?
(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one has a molecular weight of 156.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one is sourced from PubChem (CID 143118686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).