2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid

C17H26O4 — CID 87710609

IUPAC2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(=CCC(=O)OC1=CCC1)C(=O)O
InChIInChI=1S/C17H26O4/c1-3-5-7-13(4-2)12-14(17(19)20)10-11-16(18)21-15-8-6-9-15/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,19,20)
InChIKeyZUZRRTZYUOJMPY-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.21
Rot. Bonds10

About 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid

2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid (PubChem CID 87710609) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid.

Molecular Properties

Compound Name2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid
PubChem CID87710609
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(=CCC(=O)OC1=CCC1)C(=O)O
InChIInChI=1S/C17H26O4/c1-3-5-7-13(4-2)12-14(17(19)20)10-11-16(18)21-15-8-6-9-15/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,19,20)
InChIKeyZUZRRTZYUOJMPY-UHFFFAOYSA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid?
The IUPAC name of 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid (CID 87710609) is 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid.
What is the SMILES notation for 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid?
The canonical SMILES for 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid is CCCCC(CC)CC(=CCC(=O)OC1=CCC1)C(=O)O.
What is the InChIKey of 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid?
The InChIKey is ZUZRRTZYUOJMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-5-7-13(4-2)12-14(17(19)20)10-11-16(18)21-15-8-6-9-15/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid?
2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid is sourced from PubChem (CID 87710609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).