(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one

C9H17NO2 — CID 101128617

IUPAC(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one
SMILESCC[C@H]1CNC(=O)C[C@H](CO)C1
InChIInChI=1S/C9H17NO2/c1-2-7-3-8(6-11)4-9(12)10-5-7/h7-8,11H,2-6H2,1H3,(H,10,12)/t7-,8-/m1/s1
InChIKeyKKSQHNYEQVPSND-HTQZYQBOSA-N
MW171.24 g/mol
LogP0.53
Rot. Bonds2

About (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one

(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one (PubChem CID 101128617) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one
PubChem CID101128617
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one
SMILESCC[C@H]1CNC(=O)C[C@H](CO)C1
InChIInChI=1S/C9H17NO2/c1-2-7-3-8(6-11)4-9(12)10-5-7/h7-8,11H,2-6H2,1H3,(H,10,12)/t7-,8-/m1/s1
InChIKeyKKSQHNYEQVPSND-HTQZYQBOSA-N
XLogP0.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one?
The IUPAC name of (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one (CID 101128617) is (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one.
What is the SMILES notation for (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one?
The canonical SMILES for (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one is CC[C@H]1CNC(=O)C[C@H](CO)C1.
What is the InChIKey of (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one?
The InChIKey is KKSQHNYEQVPSND-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-7-3-8(6-11)4-9(12)10-5-7/h7-8,11H,2-6H2,1H3,(H,10,12)/t7-,8-/m1/s1.
What are the key properties of (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one?
(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one is sourced from PubChem (CID 101128617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).