6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol

C13H25NO2 — CID 131910172

IUPAC6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol
SMILESCC1(C)CC(O)CCN(C2CCOCC2)C1
InChIInChI=1S/C13H25NO2/c1-13(2)9-12(15)3-6-14(10-13)11-4-7-16-8-5-11/h11-12,15H,3-10H2,1-2H3
InChIKeyKKFHKRGUSVOFGR-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.65
Rot. Bonds1

About 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol

6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol (PubChem CID 131910172) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol.

Molecular Properties

Compound Name6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol
PubChem CID131910172
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol
SMILESCC1(C)CC(O)CCN(C2CCOCC2)C1
InChIInChI=1S/C13H25NO2/c1-13(2)9-12(15)3-6-14(10-13)11-4-7-16-8-5-11/h11-12,15H,3-10H2,1-2H3
InChIKeyKKFHKRGUSVOFGR-UHFFFAOYSA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol?
The IUPAC name of 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol (CID 131910172) is 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol.
What is the SMILES notation for 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol?
The canonical SMILES for 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol is CC1(C)CC(O)CCN(C2CCOCC2)C1.
What is the InChIKey of 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol?
The InChIKey is KKFHKRGUSVOFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2)9-12(15)3-6-14(10-13)11-4-7-16-8-5-11/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol?
6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol has a molecular weight of 227.35 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(oxan-4-yl)azepan-4-ol is sourced from PubChem (CID 131910172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).