1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate

C12H20O5 — CID 91694063

IUPAC1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C12H20O5/c1-10(2)6-7-16-11(13)4-5-12(14)17-9-8-15-3/h6H,4-5,7-9H2,1-3H3
InChIKeyHTHHIMNSGQPEOB-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.47
Rot. Bonds8

About 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate

1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694063) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694063
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C12H20O5/c1-10(2)6-7-16-11(13)4-5-12(14)17-9-8-15-3/h6H,4-5,7-9H2,1-3H3
InChIKeyHTHHIMNSGQPEOB-UHFFFAOYSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate (CID 91694063) is 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate is COCCOC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is HTHHIMNSGQPEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-10(2)6-7-16-11(13)4-5-12(14)17-9-8-15-3/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate?
1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 4-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).