3-cyclopropyl-4-oxooxane-3-carboxylic acid

C9H12O4 — CID 106470019

IUPAC3-cyclopropyl-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2CC2)COCCC1=O
InChIInChI=1S/C9H12O4/c10-7-3-4-13-5-9(7,8(11)12)6-1-2-6/h6H,1-5H2,(H,11,12)
InChIKeyRVCZFAGVMLRLBW-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds2

About 3-cyclopropyl-4-oxooxane-3-carboxylic acid

3-cyclopropyl-4-oxooxane-3-carboxylic acid (PubChem CID 106470019) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-cyclopropyl-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-oxooxane-3-carboxylic acid
PubChem CID106470019
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-cyclopropyl-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2CC2)COCCC1=O
InChIInChI=1S/C9H12O4/c10-7-3-4-13-5-9(7,8(11)12)6-1-2-6/h6H,1-5H2,(H,11,12)
InChIKeyRVCZFAGVMLRLBW-UHFFFAOYSA-N
XLogP0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-cyclopropyl-4-oxooxane-3-carboxylic acid (CID 106470019) is 3-cyclopropyl-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-4-oxooxane-3-carboxylic acid is O=C(O)C1(C2CC2)COCCC1=O.
What is the InChIKey of 3-cyclopropyl-4-oxooxane-3-carboxylic acid?
The InChIKey is RVCZFAGVMLRLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-3-4-13-5-9(7,8(11)12)6-1-2-6/h6H,1-5H2,(H,11,12).
What are the key properties of 3-cyclopropyl-4-oxooxane-3-carboxylic acid?
3-cyclopropyl-4-oxooxane-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).