cyclohexanone;bis(propan-2-ol)

C12H26O3 — CID 163612877

IUPACcyclohexanone;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.O=C1CCCCC1
InChIInChI=1S/C6H10O.2C3H8O/c7-6-4-2-1-3-5-6;2*1-3(2)4/h1-5H2;2*3-4H,1-2H3
InChIKeyHHLSHSQMUIWLEJ-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.29
Rot. Bonds

About cyclohexanone;bis(propan-2-ol)

cyclohexanone;bis(propan-2-ol) (PubChem CID 163612877) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is cyclohexanone;bis(propan-2-ol).

Molecular Properties

Compound Namecyclohexanone;bis(propan-2-ol)
PubChem CID163612877
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namecyclohexanone;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.O=C1CCCCC1
InChIInChI=1S/C6H10O.2C3H8O/c7-6-4-2-1-3-5-6;2*1-3(2)4/h1-5H2;2*3-4H,1-2H3
InChIKeyHHLSHSQMUIWLEJ-UHFFFAOYSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;bis(propan-2-ol)?
The IUPAC name of cyclohexanone;bis(propan-2-ol) (CID 163612877) is cyclohexanone;bis(propan-2-ol).
What is the SMILES notation for cyclohexanone;bis(propan-2-ol)?
The canonical SMILES for cyclohexanone;bis(propan-2-ol) is CC(C)O.CC(C)O.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;bis(propan-2-ol)?
The InChIKey is HHLSHSQMUIWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.2C3H8O/c7-6-4-2-1-3-5-6;2*1-3(2)4/h1-5H2;2*3-4H,1-2H3.
What are the key properties of cyclohexanone;bis(propan-2-ol)?
cyclohexanone;bis(propan-2-ol) has a molecular weight of 218.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;bis(propan-2-ol) is sourced from PubChem (CID 163612877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).