4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid

C11H14O6 — CID 91078384

IUPAC4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
SMILESC=CC(=O)OC(CC)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H14O6/c1-3-8(17-10(14)4-2)7-16-11(15)6-5-9(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyVWIIIQBDLXUWMT-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.68
Rot. Bonds7

About 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid

4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid (PubChem CID 91078384) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
PubChem CID91078384
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
SMILESC=CC(=O)OC(CC)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H14O6/c1-3-8(17-10(14)4-2)7-16-11(15)6-5-9(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyVWIIIQBDLXUWMT-UHFFFAOYSA-N
XLogP0.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
CID 173170823
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
1-dimethylsilyloxybutan-2-yl prop-2-enoate
CID 173371383
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid (CID 91078384) is 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid is C=CC(=O)OC(CC)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid?
The InChIKey is VWIIIQBDLXUWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-8(17-10(14)4-2)7-16-11(15)6-5-9(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13).
What are the key properties of 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid?
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid is sourced from PubChem (CID 91078384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).