1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one

C12H23NO2 — CID 79005189

IUPAC1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one
SMILESCC(O)C(C)N1CCC(C)(C)CCC1=O
InChIInChI=1S/C12H23NO2/c1-9(10(2)14)13-8-7-12(3,4)6-5-11(13)15/h9-10,14H,5-8H2,1-4H3
InChIKeyDGEVUWKXSPWHGM-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.79
Rot. Bonds2

About 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one

1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one (PubChem CID 79005189) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one
PubChem CID79005189
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one
SMILESCC(O)C(C)N1CCC(C)(C)CCC1=O
InChIInChI=1S/C12H23NO2/c1-9(10(2)14)13-8-7-12(3,4)6-5-11(13)15/h9-10,14H,5-8H2,1-4H3
InChIKeyDGEVUWKXSPWHGM-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one (CID 79005189) is 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one is CC(O)C(C)N1CCC(C)(C)CCC1=O.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one?
The InChIKey is DGEVUWKXSPWHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(10(2)14)13-8-7-12(3,4)6-5-11(13)15/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one?
1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one is sourced from PubChem (CID 79005189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).