4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate

C12H18O5 — CID 139903590

IUPAC4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/C)C(=O)OCC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-6-16-11(14)7-9(2)12(15)17-8-10(3)13/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyGMHVKCUQRNBRLG-CLFYSBASSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds7

About 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate

4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate (PubChem CID 139903590) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
PubChem CID139903590
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/C)C(=O)OCC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-6-16-11(14)7-9(2)12(15)17-8-10(3)13/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyGMHVKCUQRNBRLG-CLFYSBASSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate (CID 139903590) is 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate is CCCCOC(=O)/C=C(/C)C(=O)OCC(C)=O.
What is the InChIKey of 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The InChIKey is GMHVKCUQRNBRLG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-6-16-11(14)7-9(2)12(15)17-8-10(3)13/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).