(Z)-4-butoxy-4-oxobut-2-enoic acid

C8H12O4 — CID 5356726

IUPAC(Z)-4-butoxy-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
InChIKeyUTOVMEACOLCUCK-PLNGDYQASA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About (Z)-4-butoxy-4-oxobut-2-enoic acid

(Z)-4-butoxy-4-oxobut-2-enoic acid (PubChem CID 5356726) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-4-butoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-butoxy-4-oxobut-2-enoic acid
PubChem CID5356726
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-4-butoxy-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
InChIKeyUTOVMEACOLCUCK-PLNGDYQASA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-4-butoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid (CID 5356726) is (Z)-4-butoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-butoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-butoxy-4-oxobut-2-enoic acid is CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-butoxy-4-oxobut-2-enoic acid?
The InChIKey is UTOVMEACOLCUCK-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-.
What are the key properties of (Z)-4-butoxy-4-oxobut-2-enoic acid?
(Z)-4-butoxy-4-oxobut-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).