4-hydroxy-4-propyloctan-3-one

C11H22O2 — CID 134978607

IUPAC4-hydroxy-4-propyloctan-3-one
SMILESCCCCC(O)(CCC)C(=O)CC
InChIInChI=1S/C11H22O2/c1-4-7-9-11(13,8-5-2)10(12)6-3/h13H,4-9H2,1-3H3
InChIKeyVDEBLWMLNIMWND-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.69
Rot. Bonds7

About 4-hydroxy-4-propyloctan-3-one

4-hydroxy-4-propyloctan-3-one (PubChem CID 134978607) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-hydroxy-4-propyloctan-3-one.

Molecular Properties

Compound Name4-hydroxy-4-propyloctan-3-one
PubChem CID134978607
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-hydroxy-4-propyloctan-3-one
SMILESCCCCC(O)(CCC)C(=O)CC
InChIInChI=1S/C11H22O2/c1-4-7-9-11(13,8-5-2)10(12)6-3/h13H,4-9H2,1-3H3
InChIKeyVDEBLWMLNIMWND-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-hydroxy-4-propyloctan-3-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 4-hydroxy-4-propyloctan-3-one?
The IUPAC name of 4-hydroxy-4-propyloctan-3-one (CID 134978607) is 4-hydroxy-4-propyloctan-3-one.
What is the SMILES notation for 4-hydroxy-4-propyloctan-3-one?
The canonical SMILES for 4-hydroxy-4-propyloctan-3-one is CCCCC(O)(CCC)C(=O)CC.
What is the InChIKey of 4-hydroxy-4-propyloctan-3-one?
The InChIKey is VDEBLWMLNIMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-7-9-11(13,8-5-2)10(12)6-3/h13H,4-9H2,1-3H3.
What are the key properties of 4-hydroxy-4-propyloctan-3-one?
4-hydroxy-4-propyloctan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-propyloctan-3-one is sourced from PubChem (CID 134978607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).