decan-2-one;propane-1,2-diol

C13H28O3 — CID 88803090

IUPACdecan-2-one;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC(C)=O
InChIInChI=1S/C10H20O.C3H8O2/c1-3-4-5-6-7-8-9-10(2)11;1-3(5)2-4/h3-9H2,1-2H3;3-5H,2H2,1H3
InChIKeyFGWCVSCJDHNBRN-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.69
Rot. Bonds8

About decan-2-one;propane-1,2-diol

decan-2-one;propane-1,2-diol (PubChem CID 88803090) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is decan-2-one;propane-1,2-diol.

Molecular Properties

Compound Namedecan-2-one;propane-1,2-diol
PubChem CID88803090
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Namedecan-2-one;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC(C)=O
InChIInChI=1S/C10H20O.C3H8O2/c1-3-4-5-6-7-8-9-10(2)11;1-3(5)2-4/h3-9H2,1-2H3;3-5H,2H2,1H3
InChIKeyFGWCVSCJDHNBRN-UHFFFAOYSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decan-2-one;propane-1,2-diol?
The IUPAC name of decan-2-one;propane-1,2-diol (CID 88803090) is decan-2-one;propane-1,2-diol.
What is the SMILES notation for decan-2-one;propane-1,2-diol?
The canonical SMILES for decan-2-one;propane-1,2-diol is CC(O)CO.CCCCCCCCC(C)=O.
What is the InChIKey of decan-2-one;propane-1,2-diol?
The InChIKey is FGWCVSCJDHNBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C3H8O2/c1-3-4-5-6-7-8-9-10(2)11;1-3(5)2-4/h3-9H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of decan-2-one;propane-1,2-diol?
decan-2-one;propane-1,2-diol has a molecular weight of 232.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-one;propane-1,2-diol is sourced from PubChem (CID 88803090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).