4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate

C8H12O5 — CID 23571779

IUPAC4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCOC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-6(8(10)12-3)4-7(9)13-5-11-2/h1,4-5H2,2-3H3
InChIKeyZJTAGHXAUVYQNF-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.25
Rot. Bonds5

About 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate

4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate (PubChem CID 23571779) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
PubChem CID23571779
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCOC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-6(8(10)12-3)4-7(9)13-5-11-2/h1,4-5H2,2-3H3
InChIKeyZJTAGHXAUVYQNF-UHFFFAOYSA-N
XLogP0.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
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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Related Compounds

4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
3-methoxycarbonylbut-3-enoic acid
CID 4613903
N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate
CID 131738461
methane;methoxymethyl 3-oxobutanoate
CID 158766940
hydron;methyl 2-methylidenebutanoate
CID 174760127
4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate
CID 166033787
1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
CID 139903627
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643

Frequently Asked Questions

What is the IUPAC name of 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate (CID 23571779) is 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OCOC)C(=O)OC.
What is the InChIKey of 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate?
The InChIKey is ZJTAGHXAUVYQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(8(10)12-3)4-7(9)13-5-11-2/h1,4-5H2,2-3H3.
What are the key properties of 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate?
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate has a molecular weight of 188.18 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 23571779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).