4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate

C11H18O4 — CID 134988241

IUPAC4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
SMILESC=CCC(C)(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-11(3,10(13)14-4)8-9(12)15-6-2/h5H,1,6-8H2,2-4H3
InChIKeyCUYQNWIBZXRNRQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate

4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate (PubChem CID 134988241) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
PubChem CID134988241
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
SMILESC=CCC(C)(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-11(3,10(13)14-4)8-9(12)15-6-2/h5H,1,6-8H2,2-4H3
InChIKeyCUYQNWIBZXRNRQ-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate (CID 134988241) is 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate is C=CCC(C)(CC(=O)OCC)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate?
The InChIKey is CUYQNWIBZXRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-11(3,10(13)14-4)8-9(12)15-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate?
4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 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-methyl-2-prop-2-enylbutanedioate is sourced from PubChem (CID 134988241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).