4-O-ethyl 1-O-methyl 2-methylidenebutanedioate

C8H12O4 — CID 12527732

IUPAC4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-7(9)5-6(2)8(10)11-3/h2,4-5H2,1,3H3
InChIKeyQSSQDVQKBZEBNP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate

4-O-ethyl 1-O-methyl 2-methylidenebutanedioate (PubChem CID 12527732) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
PubChem CID12527732
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-7(9)5-6(2)8(10)11-3/h2,4-5H2,1,3H3
InChIKeyQSSQDVQKBZEBNP-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
CID 175460063
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
hydron;methyl 2-methylidenebutanoate
CID 174760127
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
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
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
3-methoxycarbonylbut-3-enoic acid
CID 4613903

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate (CID 12527732) is 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OCC)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate?
The InChIKey is QSSQDVQKBZEBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-12-7(9)5-6(2)8(10)11-3/h2,4-5H2,1,3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate?
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 12527732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).