4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid

C11H12O7 — CID 151545085

IUPAC4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid
SMILESC=CC(=O)OC(=O)/C=C\C(=O)OCCCC(=O)O
InChIInChI=1S/C11H12O7/c1-2-9(14)18-11(16)6-5-10(15)17-7-3-4-8(12)13/h2,5-6H,1,3-4,7H2,(H,12,13)/b6-5-
InChIKeyPZGYOTZRTJYFAG-WAYWQWQTSA-N
MW256.21 g/mol
LogP0.21
Rot. Bonds7

About 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid

4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid (PubChem CID 151545085) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid
PubChem CID151545085
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid
SMILESC=CC(=O)OC(=O)/C=C\C(=O)OCCCC(=O)O
InChIInChI=1S/C11H12O7/c1-2-9(14)18-11(16)6-5-10(15)17-7-3-4-8(12)13/h2,5-6H,1,3-4,7H2,(H,12,13)/b6-5-
InChIKeyPZGYOTZRTJYFAG-WAYWQWQTSA-N
XLogP0.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid?
The IUPAC name of 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid (CID 151545085) is 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid.
What is the SMILES notation for 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid?
The canonical SMILES for 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid is C=CC(=O)OC(=O)/C=C\C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid?
The InChIKey is PZGYOTZRTJYFAG-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H12O7/c1-2-9(14)18-11(16)6-5-10(15)17-7-3-4-8(12)13/h2,5-6H,1,3-4,7H2,(H,12,13)/b6-5-.
What are the key properties of 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid?
4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid has a molecular weight of 256.21 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 151545085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).