1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid

C11H16O4 — CID 116921887

IUPAC1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C2CCOCC2)CCC1
InChIInChI=1S/C11H16O4/c12-9(8-2-6-15-7-3-8)11(10(13)14)4-1-5-11/h8H,1-7H2,(H,13,14)
InChIKeyLEXRKAFEGLILCO-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.24
Rot. Bonds3

About 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid

1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 116921887) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID116921887
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C2CCOCC2)CCC1
InChIInChI=1S/C11H16O4/c12-9(8-2-6-15-7-3-8)11(10(13)14)4-1-5-11/h8H,1-7H2,(H,13,14)
InChIKeyLEXRKAFEGLILCO-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexanecarbonyl)cyclopentane-1-carboxylic acid
CID 71397713
[1-(dimethylamino)cyclopentyl]-(oxan-4-yl)methanone
CID 79067927
CID 69418768
CID 69418768
(1-methoxycycloheptyl)-(oxan-4-yl)methanone
CID 116750496
(1-morpholin-4-ylcyclopentyl)-(oxan-4-yl)methanone
CID 79059005
1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
CID 19822377
(4R)-oxepane-4-carboxylic acid
CID 72698896
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
[1-(diethylamino)cyclopentyl]-(oxan-4-yl)methanone
CID 79070861
[4-(azanidylmethyl)oxan-4-yl]methylazanide;cyclobutane-1,1-dicarboxylic acid;platinum(2+)
CID 85056132
cyclobutyl(oxan-4-yl)methanone
CID 64982352
(4-azanidylcyclohexyl)azanide;cyclobutane-1,1-dicarboxylic acid;platinum(2+)
CID 24812607

Frequently Asked Questions

What is the IUPAC name of 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid (CID 116921887) is 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)C2CCOCC2)CCC1.
What is the InChIKey of 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is LEXRKAFEGLILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-9(8-2-6-15-7-3-8)11(10(13)14)4-1-5-11/h8H,1-7H2,(H,13,14).
What are the key properties of 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid?
1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116921887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).