cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid

C9H16O4 — CID 175553635

IUPACcyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
SMILESC1CC1.CC(C)OC(=O)CC(=O)O
InChIInChI=1S/C6H10O4.C3H6/c1-4(2)10-6(9)3-5(7)8;1-2-3-1/h4H,3H2,1-2H3,(H,7,8);1-3H2
InChIKeyKBGBWUXHXLLSTK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.58
Rot. Bonds3

About cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid

cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid (PubChem CID 175553635) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Namecyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
PubChem CID175553635
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namecyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
SMILESC1CC1.CC(C)OC(=O)CC(=O)O
InChIInChI=1S/C6H10O4.C3H6/c1-4(2)10-6(9)3-5(7)8;1-2-3-1/h4H,3H2,1-2H3,(H,7,8);1-3H2
InChIKeyKBGBWUXHXLLSTK-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.58
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 cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid?
The IUPAC name of cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid (CID 175553635) is cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid.
What is the SMILES notation for cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid?
The canonical SMILES for cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid is C1CC1.CC(C)OC(=O)CC(=O)O.
What is the InChIKey of cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid?
The InChIKey is KBGBWUXHXLLSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C3H6/c1-4(2)10-6(9)3-5(7)8;1-2-3-1/h4H,3H2,1-2H3,(H,7,8);1-3H2.
What are the key properties of cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid?
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid is sourced from PubChem (CID 175553635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).