5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid

C10H12O4 — CID 54405152

IUPAC5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)OC1=CCC1)C(=O)O
InChIInChI=1S/C10H12O4/c1-7(10(12)13)5-6-9(11)14-8-3-2-4-8/h3,5H,2,4,6H2,1H3,(H,12,13)
InChIKeyVQECTBXRKGGUPB-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.63
Rot. Bonds4

About 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid

5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid (PubChem CID 54405152) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid
PubChem CID54405152
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)OC1=CCC1)C(=O)O
InChIInChI=1S/C10H12O4/c1-7(10(12)13)5-6-9(11)14-8-3-2-4-8/h3,5H,2,4,6H2,1H3,(H,12,13)
InChIKeyVQECTBXRKGGUPB-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.63
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

2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid
CID 87710609
5-[dimethyl(2-methylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 90705559
5-(2-ethoxy-6-formylphenoxy)-2-methyl-5-oxopent-2-enoic acid
CID 90697289
5,5-di(cyclopenten-1-yloxy)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 159760360
5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 68788821
cyclobuten-1-yl (2S)-2-aminopropanoate
CID 174978794
5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 68786757
5-chloro-2-methylhexa-2,5-dienoic acid
CID 91398542
(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
CID 131426699
4-[2-(cyclopenten-1-yl)ethylamino]-2-methylbut-2-enoic acid
CID 106178062
cyclopenten-1-yl acetate
CID 4640893
cyclobuten-1-yl 2,2,2-trifluoroacetate
CID 87486190

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid?
The IUPAC name of 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid (CID 54405152) is 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid.
What is the SMILES notation for 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid?
The canonical SMILES for 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid is CC(=CCC(=O)OC1=CCC1)C(=O)O.
What is the InChIKey of 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid?
The InChIKey is VQECTBXRKGGUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(10(12)13)5-6-9(11)14-8-3-2-4-8/h3,5H,2,4,6H2,1H3,(H,12,13).
What are the key properties of 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid?
5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobuten-1-yloxy)-2-methyl-5-oxopent-2-enoic acid is sourced from PubChem (CID 54405152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).