(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid

C7H9FO4 — CID 20715376

IUPAC(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
SMILESCOC(=O)/C(F)=C/CCC(=O)O
InChIInChI=1S/C7H9FO4/c1-12-7(11)5(8)3-2-4-6(9)10/h3H,2,4H2,1H3,(H,9,10)/b5-3-
InChIKeyXCJYPEXFOWNHLY-HYXAFXHYSA-N
MW176.14 g/mol
LogP0.88
Rot. Bonds4

About (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid

(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid (PubChem CID 20715376) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
PubChem CID20715376
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Name(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
SMILESCOC(=O)/C(F)=C/CCC(=O)O
InChIInChI=1S/C7H9FO4/c1-12-7(11)5(8)3-2-4-6(9)10/h3H,2,4H2,1H3,(H,9,10)/b5-3-
InChIKeyXCJYPEXFOWNHLY-HYXAFXHYSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90024029
(E)-5-methoxyhept-4-en-6-ynoic acid
CID 145473185
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
6,6-dimethoxy-5-methylhex-4-enoic acid
CID 56632214
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90022947
methyl 3-cyclopropyl-2-fluoroprop-2-enoate
CID 67848628
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
(E)-5-methylhept-4-enoic acid
CID 83694352
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963

Frequently Asked Questions

What is the IUPAC name of (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid?
The IUPAC name of (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid (CID 20715376) is (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid.
What is the SMILES notation for (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid?
The canonical SMILES for (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid is COC(=O)/C(F)=C/CCC(=O)O.
What is the InChIKey of (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid?
The InChIKey is XCJYPEXFOWNHLY-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-12-7(11)5(8)3-2-4-6(9)10/h3H,2,4H2,1H3,(H,9,10)/b5-3-.
What are the key properties of (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid?
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid has a molecular weight of 176.14 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid is sourced from PubChem (CID 20715376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).