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

C11H14O6 — CID 73413412

IUPAC4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
SMILESC=CC(=O)OCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C11H14O6/c1-2-10(14)16-7-3-4-8-17-11(15)6-5-9(12)13/h2,5-6H,1,3-4,7-8H2,(H,12,13)
InChIKeyVSWHQJRSDVAFHJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.68
Rot. Bonds8

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

4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid (PubChem CID 73413412) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
PubChem CID73413412
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
SMILESC=CC(=O)OCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C11H14O6/c1-2-10(14)16-7-3-4-8-17-11(15)6-5-9(12)13/h2,5-6H,1,3-4,7-8H2,(H,12,13)
InChIKeyVSWHQJRSDVAFHJ-UHFFFAOYSA-N
XLogP0.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid (CID 73413412) is 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid is C=CC(=O)OCCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid?
The InChIKey is VSWHQJRSDVAFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-2-10(14)16-7-3-4-8-17-11(15)6-5-9(12)13/h2,5-6H,1,3-4,7-8H2,(H,12,13).
What are the key properties of 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid?
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid is sourced from PubChem (CID 73413412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).