5-methoxy-5-methyl-1-propoxyhexan-2-one

C11H22O3 — CID 103035307

IUPAC5-methoxy-5-methyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CCC(C)(C)OC
InChIInChI=1S/C11H22O3/c1-5-8-14-9-10(12)6-7-11(2,3)13-4/h5-9H2,1-4H3
InChIKeyOKUPDJWHJQGUTR-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.19
Rot. Bonds8

About 5-methoxy-5-methyl-1-propoxyhexan-2-one

5-methoxy-5-methyl-1-propoxyhexan-2-one (PubChem CID 103035307) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 5-methoxy-5-methyl-1-propoxyhexan-2-one.

Molecular Properties

Compound Name5-methoxy-5-methyl-1-propoxyhexan-2-one
PubChem CID103035307
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name5-methoxy-5-methyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CCC(C)(C)OC
InChIInChI=1S/C11H22O3/c1-5-8-14-9-10(12)6-7-11(2,3)13-4/h5-9H2,1-4H3
InChIKeyOKUPDJWHJQGUTR-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methoxy-5-methyl-1-propoxyhexan-2-one 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 5-methoxy-5-methyl-1-propoxyhexan-2-one?
The IUPAC name of 5-methoxy-5-methyl-1-propoxyhexan-2-one (CID 103035307) is 5-methoxy-5-methyl-1-propoxyhexan-2-one.
What is the SMILES notation for 5-methoxy-5-methyl-1-propoxyhexan-2-one?
The canonical SMILES for 5-methoxy-5-methyl-1-propoxyhexan-2-one is CCCOCC(=O)CCC(C)(C)OC.
What is the InChIKey of 5-methoxy-5-methyl-1-propoxyhexan-2-one?
The InChIKey is OKUPDJWHJQGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-8-14-9-10(12)6-7-11(2,3)13-4/h5-9H2,1-4H3.
What are the key properties of 5-methoxy-5-methyl-1-propoxyhexan-2-one?
5-methoxy-5-methyl-1-propoxyhexan-2-one has a molecular weight of 202.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-1-propoxyhexan-2-one is sourced from PubChem (CID 103035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).