3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid

C9H14O4 — CID 170442705

IUPAC3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
SMILESCC1(OC(=O)CC(=O)O)CCCC1
InChIInChI=1S/C9H14O4/c1-9(4-2-3-5-9)13-8(12)6-7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyPYHLBLIANYUOSF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.34
Rot. Bonds3

About 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid

3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid (PubChem CID 170442705) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
PubChem CID170442705
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
SMILESCC1(OC(=O)CC(=O)O)CCCC1
InChIInChI=1S/C9H14O4/c1-9(4-2-3-5-9)13-8(12)6-7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyPYHLBLIANYUOSF-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.34
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-(1-methylcyclopentyl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid (CID 170442705) is 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid is CC1(OC(=O)CC(=O)O)CCCC1.
What is the InChIKey of 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid?
The InChIKey is PYHLBLIANYUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(4-2-3-5-9)13-8(12)6-7(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid?
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 170442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).