1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate

C8H12O5 — CID 15370871

IUPAC1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
SMILESC=C(C)COC(=O)C(O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(2)4-13-8(11)6(9)7(10)12-3/h6,9H,1,4H2,2-3H3
InChIKeyGDMSBMXBDQXUOC-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.36
Rot. Bonds4

About 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate

1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate (PubChem CID 15370871) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
PubChem CID15370871
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
SMILESC=C(C)COC(=O)C(O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(2)4-13-8(11)6(9)7(10)12-3/h6,9H,1,4H2,2-3H3
InChIKeyGDMSBMXBDQXUOC-UHFFFAOYSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate
CID 15370869
2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
CID 88515591
1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
CID 88788844
potassium 2-methylprop-2-enyl carbonate
CID 175917909
dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
1-O-ethyl 3-O-(2-methylprop-2-enyl) 2-tert-butylpropanedioate
CID 54268855
bis(2-methylprop-2-enyl) 2-pentan-2-ylpropanedioate
CID 130210149
(2-hydroxy-3-methoxy-3-oxopropyl)-trimethylazanium
CID 21121189
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
2-methoxycarbonyl-3-methylbut-3-enoic acid
CID 14024770
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
2-amino-N-(2-methylprop-2-enoxy)propanamide
CID 131226983

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate?
The IUPAC name of 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate (CID 15370871) is 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate is C=C(C)COC(=O)C(O)C(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate?
The InChIKey is GDMSBMXBDQXUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(2)4-13-8(11)6(9)7(10)12-3/h6,9H,1,4H2,2-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate?
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate has a molecular weight of 188.18 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate is sourced from PubChem (CID 15370871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).