4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one

C14H21NO5 — CID 70589563

IUPAC4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.C6H9NO/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-7-5-3-4-6(7)8/h4-5H,2-3,6H2,1H3,(H,9,10);2H,1,3-5H2
InChIKeyAZIRBINAFMTGNX-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.72
Rot. Bonds6

About 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one

4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one (PubChem CID 70589563) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
PubChem CID70589563
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.C6H9NO/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-7-5-3-4-6(7)8/h4-5H,2-3,6H2,1H3,(H,9,10);2H,1,3-5H2
InChIKeyAZIRBINAFMTGNX-UHFFFAOYSA-N
XLogP1.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
CID 70547170
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
1-ethenylpyrrolidin-2-one;(Z)-2-hydroxypent-2-enoic acid
CID 70369148
1-ethenylpyrrolidin-2-one;2-methylprop-2-enoic acid
CID 22610349
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
CID 57489595
CID 57489595
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one (CID 70589563) is 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.CCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is AZIRBINAFMTGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H9NO/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-7-5-3-4-6(7)8/h4-5H,2-3,6H2,1H3,(H,9,10);2H,1,3-5H2.
What are the key properties of 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one?
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 283.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 70589563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).