dimethyl 2-(hydroxymethoxymethylidene)propanedioate

C7H10O6 — CID 153407032

IUPACdimethyl 2-(hydroxymethoxymethylidene)propanedioate
SMILESCOC(=O)C(=COCO)C(=O)OC
InChIInChI=1S/C7H10O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3,8H,4H2,1-2H3
InChIKeyHJZGKLSKEVPARJ-UHFFFAOYSA-N
MW190.15 g/mol
LogP-0.82
Rot. Bonds4

About dimethyl 2-(hydroxymethoxymethylidene)propanedioate

dimethyl 2-(hydroxymethoxymethylidene)propanedioate (PubChem CID 153407032) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is dimethyl 2-(hydroxymethoxymethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(hydroxymethoxymethylidene)propanedioate
PubChem CID153407032
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Namedimethyl 2-(hydroxymethoxymethylidene)propanedioate
SMILESCOC(=O)C(=COCO)C(=O)OC
InChIInChI=1S/C7H10O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3,8H,4H2,1-2H3
InChIKeyHJZGKLSKEVPARJ-UHFFFAOYSA-N
XLogP-0.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
CID 170344973
dimethyl oxalate
CID 11120
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
CID 139727571
2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
CID 151100628
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
dimethyl oxalate;hydrochloride
CID 172754902
methyl 3-(2-methoxyethoxy)-2-methylprop-2-enoate
CID 175087641
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
dimethyl 2-but-2-ynylidenepropanedioate
CID 162368563

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(hydroxymethoxymethylidene)propanedioate?
The IUPAC name of dimethyl 2-(hydroxymethoxymethylidene)propanedioate (CID 153407032) is dimethyl 2-(hydroxymethoxymethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(hydroxymethoxymethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(hydroxymethoxymethylidene)propanedioate is COC(=O)C(=COCO)C(=O)OC.
What is the InChIKey of dimethyl 2-(hydroxymethoxymethylidene)propanedioate?
The InChIKey is HJZGKLSKEVPARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3,8H,4H2,1-2H3.
What are the key properties of dimethyl 2-(hydroxymethoxymethylidene)propanedioate?
dimethyl 2-(hydroxymethoxymethylidene)propanedioate has a molecular weight of 190.15 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(hydroxymethoxymethylidene)propanedioate is sourced from PubChem (CID 153407032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).