6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one

C10H18O3 — CID 130128340

IUPAC6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(C(O)CO)C1=O
InChIInChI=1S/C10H18O3/c1-10(2)5-3-4-7(9(10)13)8(12)6-11/h7-8,11-12H,3-6H2,1-2H3
InChIKeyXVQANYQPLZPJFN-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.74
Rot. Bonds2

About 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one

6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one (PubChem CID 130128340) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one
PubChem CID130128340
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(C(O)CO)C1=O
InChIInChI=1S/C10H18O3/c1-10(2)5-3-4-7(9(10)13)8(12)6-11/h7-8,11-12H,3-6H2,1-2H3
InChIKeyXVQANYQPLZPJFN-UHFFFAOYSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one?
The IUPAC name of 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one (CID 130128340) is 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one.
What is the SMILES notation for 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one?
The canonical SMILES for 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one is CC1(C)CCCC(C(O)CO)C1=O.
What is the InChIKey of 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one?
The InChIKey is XVQANYQPLZPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2)5-3-4-7(9(10)13)8(12)6-11/h7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one?
6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyethyl)-2,2-dimethylcyclohexan-1-one is sourced from PubChem (CID 130128340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).