4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol

C13H27NO3 — CID 161171486

IUPAC4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CN(C)C1CCC(=O)CC1
InChIInChI=1S/C8H15NO.C5H12O2/c1-9(2)7-3-5-8(10)6-4-7;1-5(2,3-6)4-7/h7H,3-6H2,1-2H3;6-7H,3-4H2,1-2H3
InChIKeyURFVHKXNMXMXIW-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.06
Rot. Bonds3

About 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol

4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol (PubChem CID 161171486) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Name4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol
PubChem CID161171486
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CN(C)C1CCC(=O)CC1
InChIInChI=1S/C8H15NO.C5H12O2/c1-9(2)7-3-5-8(10)6-4-7;1-5(2,3-6)4-7/h7H,3-6H2,1-2H3;6-7H,3-4H2,1-2H3
InChIKeyURFVHKXNMXMXIW-UHFFFAOYSA-N
XLogP1.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol?
The IUPAC name of 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol (CID 161171486) is 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol?
The canonical SMILES for 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol is CC(C)(CO)CO.CN(C)C1CCC(=O)CC1.
What is the InChIKey of 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol?
The InChIKey is URFVHKXNMXMXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C5H12O2/c1-9(2)7-3-5-8(10)6-4-7;1-5(2,3-6)4-7/h7H,3-6H2,1-2H3;6-7H,3-4H2,1-2H3.
What are the key properties of 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol?
4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol has a molecular weight of 245.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)cyclohexan-1-one;2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 161171486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).