2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid

C10H16O3 — CID 174056026

IUPAC2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-2-7(10(11)12)6-3-4-8-9(5-6)13-8/h6-9H,2-5H2,1H3,(H,11,12)
InChIKeyFCZGQVRMQDHGTJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.66
Rot. Bonds3

About 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid

2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid (PubChem CID 174056026) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid
PubChem CID174056026
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCC2OC2C1
InChIInChI=1S/C10H16O3/c1-2-7(10(11)12)6-3-4-8-9(5-6)13-8/h6-9H,2-5H2,1H3,(H,11,12)
InChIKeyFCZGQVRMQDHGTJ-UHFFFAOYSA-N
XLogP1.66
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid (CID 174056026) is 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid is CCC(C(=O)O)C1CCC2OC2C1.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid?
The InChIKey is FCZGQVRMQDHGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-7(10(11)12)6-3-4-8-9(5-6)13-8/h6-9H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid?
2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid has a molecular weight of 184.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoic acid is sourced from PubChem (CID 174056026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).