methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate

C8H14O5 — CID 87380140

IUPACmethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(O)C(OC)OC
InChIInChI=1S/C8H14O5/c1-5(7(10)11-2)6(9)8(12-3)13-4/h6,8-9H,1H2,2-4H3
InChIKeyGKQUDRVBKOCIHK-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.30
Rot. Bonds5

About methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate

methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate (PubChem CID 87380140) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
PubChem CID87380140
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(O)C(OC)OC
InChIInChI=1S/C8H14O5/c1-5(7(10)11-2)6(9)8(12-3)13-4/h6,8-9H,1H2,2-4H3
InChIKeyGKQUDRVBKOCIHK-UHFFFAOYSA-N
XLogP-0.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The IUPAC name of methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate (CID 87380140) is methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The canonical SMILES for methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate is C=C(C(=O)OC)C(O)C(OC)OC.
What is the InChIKey of methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The InChIKey is GKQUDRVBKOCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(7(10)11-2)6(9)8(12-3)13-4/h6,8-9H,1H2,2-4H3.
What are the key properties of methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate has a molecular weight of 190.19 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate is sourced from PubChem (CID 87380140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).