1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate

C6H9O4- — CID 72630670

IUPAC1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)C(C)=C([O-])OC
InChIInChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h7H,1-3H3/p-1
InChIKeyYSCHHWMLJCBXCD-UHFFFAOYSA-M
MW145.13 g/mol
LogP-0.60
Rot. Bonds2

About 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate

1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 72630670) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID72630670
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)C(C)=C([O-])OC
InChIInChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h7H,1-3H3/p-1
InChIKeyYSCHHWMLJCBXCD-UHFFFAOYSA-M
XLogP-0.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-methylbuta-2,3-dienoate
CID 12242872
(E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 60044356
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
(Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23399039
sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23672843
Diethyl 2-sodio-2-methylmalonate
CID 23691603
sodium (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23692578
Dimethyl 2,4-dimethylpenta-2,3-dienedioate
CID 102316513
Methyl 2,5-dimethylhexa-2,3,4-trienoate
CID 134995058
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
sodium (Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135048030

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The IUPAC name of 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (CID 72630670) is 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is COC(=O)C(C)=C([O-])OC.
What is the InChIKey of 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is YSCHHWMLJCBXCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h7H,1-3H3/p-1.
What are the key properties of 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 145.13 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 72630670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).