dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid

C14H18F2O8 — CID 90024029

IUPACdimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
SMILESCOC(=O)C(F)=C(C)CC(=O)O.COC(=O)CC=C(F)C(=O)OC
InChIInChI=1S/2C7H9FO4/c1-11-6(9)4-3-5(8)7(10)12-2;1-4(3-5(9)10)6(8)7(11)12-2/h3H,4H2,1-2H3;3H2,1-2H3,(H,9,10)
InChIKeyBSPDQTPVWVWQII-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.45
Rot. Bonds6

About dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid

dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid (PubChem CID 90024029) has the molecular formula C14H18F2O8 and a molecular weight of 352.29 g/mol. Its IUPAC name is dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Namedimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
PubChem CID90024029
Molecular FormulaC14H18F2O8
Molecular Weight352.29 g/mol
Exact Mass352.10
IUPAC Namedimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
SMILESCOC(=O)C(F)=C(C)CC(=O)O.COC(=O)CC=C(F)C(=O)OC
InChIInChI=1S/2C7H9FO4/c1-11-6(9)4-3-5(8)7(10)12-2;1-4(3-5(9)10)6(8)7(11)12-2/h3H,4H2,1-2H3;3H2,1-2H3,(H,9,10)
InChIKeyBSPDQTPVWVWQII-UHFFFAOYSA-N
XLogP1.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90022947
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
dimethyl (Z)-2-methoxypent-2-enedioate
CID 5364212
methyl 4-methoxypent-3-enoate
CID 131857194
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
CID 177497317
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
2-fluoropent-2-enedioic acid
CID 90022975
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
methyl (E)-6-oxohept-3-enoate
CID 58421988

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The IUPAC name of dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid (CID 90024029) is dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid.
What is the SMILES notation for dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The canonical SMILES for dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid is COC(=O)C(F)=C(C)CC(=O)O.COC(=O)CC=C(F)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The InChIKey is BSPDQTPVWVWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9FO4/c1-11-6(9)4-3-5(8)7(10)12-2;1-4(3-5(9)10)6(8)7(11)12-2/h3H,4H2,1-2H3;3H2,1-2H3,(H,9,10).
What are the key properties of dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid has a molecular weight of 352.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 90024029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).