(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid

C10H11FO3 — CID 88785463

IUPAC(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)C=O)=C\C(=O)O
InChIInChI=1S/C10H11FO3/c1-7(5-10(13)14)3-4-9(11)8(2)6-12/h3-6H,1-2H3,(H,13,14)/b4-3+,7-5+,9-8+
InChIKeyHTPBUEVVTDFMEE-JTDWHXCKSA-N
MW198.19 g/mol
LogP2.02
Rot. Bonds4

About (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid

(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid (PubChem CID 88785463) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid
PubChem CID88785463
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)C=O)=C\C(=O)O
InChIInChI=1S/C10H11FO3/c1-7(5-10(13)14)3-4-9(11)8(2)6-12/h3-6H,1-2H3,(H,13,14)/b4-3+,7-5+,9-8+
InChIKeyHTPBUEVVTDFMEE-JTDWHXCKSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid (CID 88785463) is (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid is CC(/C=C/C(F)=C(/C)C=O)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid?
The InChIKey is HTPBUEVVTDFMEE-JTDWHXCKSA-N. The full InChI is InChI=1S/C10H11FO3/c1-7(5-10(13)14)3-4-9(11)8(2)6-12/h3-6H,1-2H3,(H,13,14)/b4-3+,7-5+,9-8+.
What are the key properties of (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid?
(2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid has a molecular weight of 198.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid is sourced from PubChem (CID 88785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).