3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid

C13H22O5 — CID 170442783

IUPAC3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid
SMILESCCCOC(OC(=O)CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H22O5/c1-2-8-17-13(10-6-4-3-5-7-10)18-12(16)9-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyPSDCSOTUNNETOK-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.34
Rot. Bonds7

About 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid

3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid (PubChem CID 170442783) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid
PubChem CID170442783
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid
SMILESCCCOC(OC(=O)CC(=O)O)C1CCCCC1
InChIInChI=1S/C13H22O5/c1-2-8-17-13(10-6-4-3-5-7-10)18-12(16)9-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyPSDCSOTUNNETOK-UHFFFAOYSA-N
XLogP2.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid (CID 170442783) is 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid is CCCOC(OC(=O)CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid?
The InChIKey is PSDCSOTUNNETOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-8-17-13(10-6-4-3-5-7-10)18-12(16)9-11(14)15/h10,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid?
3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 170442783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).