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

C6H9NaO4 — CID 23691555

IUPACsodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)C(C)=C([O-])OC.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1
InChIKeyLBCCSBZHBCYTSW-UHFFFAOYSA-M
MW168.12 g/mol
LogP-3.60
Rot. Bonds2

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

sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 23691555) has the molecular formula C6H9NaO4 and a molecular weight of 168.12 g/mol. Its IUPAC name is sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID23691555
Molecular FormulaC6H9NaO4
Molecular Weight168.12 g/mol
Exact Mass168.04
IUPAC Namesodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)C(C)=C([O-])OC.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1
InChIKeyLBCCSBZHBCYTSW-UHFFFAOYSA-M
XLogP-3.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-3.60
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

dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
dimethyl oxalate
CID 11120
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
3-methoxy-3-oxo(313C)prop-1-en-2-olate
CID 102061344
dimethyl oxalate;hydrochloride
CID 172754902
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
methyl (Z)-3-chloro-2-methyl-3-(methylamino)prop-2-enoate
CID 166928500
methyl (Z)-3-(methoxycarbonylamino)-2-methylbut-2-enoate
CID 59881195
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
ethane;methyl 2-oxopropanoate
CID 142946473

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (CID 23691555) is sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is COC(=O)C(C)=C([O-])OC.[Na+].
What is the InChIKey of sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is LBCCSBZHBCYTSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 168.12 g/mol, XLogP of -3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23691555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).