nonan-5-one;propane-1,2-diol

C12H26O3 — CID 158220819

IUPACnonan-5-one;propane-1,2-diol
SMILESCC(O)CO.CCCCC(=O)CCCC
InChIInChI=1S/C9H18O.C3H8O2/c1-3-5-7-9(10)8-6-4-2;1-3(5)2-4/h3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyGDFKLLUAERINGE-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds7

About nonan-5-one;propane-1,2-diol

nonan-5-one;propane-1,2-diol (PubChem CID 158220819) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is nonan-5-one;propane-1,2-diol.

Molecular Properties

Compound Namenonan-5-one;propane-1,2-diol
PubChem CID158220819
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namenonan-5-one;propane-1,2-diol
SMILESCC(O)CO.CCCCC(=O)CCCC
InChIInChI=1S/C9H18O.C3H8O2/c1-3-5-7-9(10)8-6-4-2;1-3(5)2-4/h3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyGDFKLLUAERINGE-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze nonan-5-one;propane-1,2-diol with MolForge

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

Launch Full Analysis

Related Compounds

Nonanal;propane-1,2-diol
CID 19050525
Octanal;propane-1,2-diol
CID 20476656
Decan-2-one;propane-1,2,3-triol
CID 21475593
Heptan-3-one;propan-2-ol
CID 22766077
7,8-Dihydroxyoctan-4-one
CID 82851073
2-Undecanone Ethylene Glycol
CID 86639477
Icosan-2-one;propane-1,2,3-triol
CID 87594620
Nonan-5-one;propan-2-ol
CID 87747214
Bis(propane-1,2,3-triol);undecan-6-one
CID 88240532
Decan-2-one;propane-1,2-diol
CID 88803090
10,11-Dihydroxyundecan-2-one
CID 89759184
Heptan-3-one;propane-1,2-diol
CID 118898298

Frequently Asked Questions

What is the IUPAC name of nonan-5-one;propane-1,2-diol?
The IUPAC name of nonan-5-one;propane-1,2-diol (CID 158220819) is nonan-5-one;propane-1,2-diol.
What is the SMILES notation for nonan-5-one;propane-1,2-diol?
The canonical SMILES for nonan-5-one;propane-1,2-diol is CC(O)CO.CCCCC(=O)CCCC.
What is the InChIKey of nonan-5-one;propane-1,2-diol?
The InChIKey is GDFKLLUAERINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C3H8O2/c1-3-5-7-9(10)8-6-4-2;1-3(5)2-4/h3-8H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of nonan-5-one;propane-1,2-diol?
nonan-5-one;propane-1,2-diol has a molecular weight of 218.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-5-one;propane-1,2-diol is sourced from PubChem (CID 158220819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).