methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate

C11H13FO3 — CID 12960810

IUPACmethyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(\C)C=O
InChIInChI=1S/C11H13FO3/c1-8(6-11(14)15-3)4-5-10(12)9(2)7-13/h4-7H,1-3H3/b5-4+,8-6+,10-9-
InChIKeyOXADCEQZGBYOER-UDVXFSHZSA-N
MW212.22 g/mol
LogP2.10
Rot. Bonds4

About methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate

methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate (PubChem CID 12960810) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
PubChem CID12960810
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Namemethyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(\C)C=O
InChIInChI=1S/C11H13FO3/c1-8(6-11(14)15-3)4-5-10(12)9(2)7-13/h4-7H,1-3H3/b5-4+,8-6+,10-9-
InChIKeyOXADCEQZGBYOER-UDVXFSHZSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
CID 11046403
methyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
CID 131751234
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
CID 101938024
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
CID 15407095
Pestalafuranone F
CID 139583515
(2E,4E)-4-Methyl-2,4-hexadienoic acid ethyl ester
CID 11275128
ethyl-(2E,4E,6E)-3,7-dimethyl-8-oxo-octatrienoate
CID 12875232
ethyl (2E,4E)-3-methyl-6-oxohexa-2,4-dienoate
CID 12931883
(2E,4E)-Methyl 3,7-dimethylocta-2,4,6-trienoate
CID 5352809
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate (CID 12960810) is methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C(F)=C(\C)C=O.
What is the InChIKey of methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The InChIKey is OXADCEQZGBYOER-UDVXFSHZSA-N. The full InChI is InChI=1S/C11H13FO3/c1-8(6-11(14)15-3)4-5-10(12)9(2)7-13/h4-7H,1-3H3/b5-4+,8-6+,10-9-.
What are the key properties of methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate has a molecular weight of 212.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6Z)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 12960810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).