4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid

C9H12O4 — CID 171145916

IUPAC4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
SMILESCC(OC(=O)C=CC(=O)O)C1CC1
InChIInChI=1S/C9H12O4/c1-6(7-2-3-7)13-9(12)5-4-8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKeyOVCHGDKHEWGYKT-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds4

About 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid

4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid (PubChem CID 171145916) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
PubChem CID171145916
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
SMILESCC(OC(=O)C=CC(=O)O)C1CC1
InChIInChI=1S/C9H12O4/c1-6(7-2-3-7)13-9(12)5-4-8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKeyOVCHGDKHEWGYKT-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[1-(oxolan-2-yl)ethoxy]but-2-enoic acid
CID 18375947
(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565421
[(1S)-1-cyclopropylethyl] (2R)-2-hydroxypropanoate
CID 131227735
1-cyclopropylethyl (2S)-2-hydroxypropanoate
CID 131206662
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565490
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid (CID 171145916) is 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid is CC(OC(=O)C=CC(=O)O)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid?
The InChIKey is OVCHGDKHEWGYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(7-2-3-7)13-9(12)5-4-8(10)11/h4-7H,2-3H2,1H3,(H,10,11).
What are the key properties of 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid?
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 171145916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).