2-(3-hydroxypropyl)cyclohexane-1,3-dione

C9H14O3 — CID 535646

IUPAC2-(3-hydroxypropyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CCCO
InChIInChI=1S/C9H14O3/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7,10H,1-6H2
InChIKeyQXBFUAWXYLFIMU-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds3

About 2-(3-hydroxypropyl)cyclohexane-1,3-dione

2-(3-hydroxypropyl)cyclohexane-1,3-dione (PubChem CID 535646) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)cyclohexane-1,3-dione
PubChem CID535646
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(3-hydroxypropyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CCCO
InChIInChI=1S/C9H14O3/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7,10H,1-6H2
InChIKeyQXBFUAWXYLFIMU-UHFFFAOYSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
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 2-(3-hydroxypropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyl)cyclohexane-1,3-dione (CID 535646) is 2-(3-hydroxypropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)cyclohexane-1,3-dione?
The InChIKey is QXBFUAWXYLFIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7,10H,1-6H2.
What are the key properties of 2-(3-hydroxypropyl)cyclohexane-1,3-dione?
2-(3-hydroxypropyl)cyclohexane-1,3-dione has a molecular weight of 170.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 535646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).