1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate

C11H18O5 — CID 10489621

IUPAC1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate
SMILESC=CCCOC(C)(C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-5-7-8-16-11(3,9(12)14-4)10(13)15-6-2/h5H,1,6-8H2,2-4H3
InChIKeyXGEGELCTOWACBU-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds7

About 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate

1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate (PubChem CID 10489621) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate
PubChem CID10489621
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate
SMILESC=CCCOC(C)(C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-5-7-8-16-11(3,9(12)14-4)10(13)15-6-2/h5H,1,6-8H2,2-4H3
InChIKeyXGEGELCTOWACBU-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate (CID 10489621) is 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate is C=CCCOC(C)(C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate?
The InChIKey is XGEGELCTOWACBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-7-8-16-11(3,9(12)14-4)10(13)15-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate?
1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate is sourced from PubChem (CID 10489621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).