1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one

C12H23NO3 — CID 82851054

IUPAC1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC(O)CO
InChIInChI=1S/C12H23NO3/c1-10(15)7-11-5-3-2-4-6-13(11)8-12(16)9-14/h11-12,14,16H,2-9H2,1H3
InChIKeyXGFXRSUZBRKHKA-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.56
Rot. Bonds5

About 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one

1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one (PubChem CID 82851054) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one
PubChem CID82851054
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC(O)CO
InChIInChI=1S/C12H23NO3/c1-10(15)7-11-5-3-2-4-6-13(11)8-12(16)9-14/h11-12,14,16H,2-9H2,1H3
InChIKeyXGFXRSUZBRKHKA-UHFFFAOYSA-N
XLogP0.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one (CID 82851054) is 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CC(O)CO.
What is the InChIKey of 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one?
The InChIKey is XGFXRSUZBRKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(15)7-11-5-3-2-4-6-13(11)8-12(16)9-14/h11-12,14,16H,2-9H2,1H3.
What are the key properties of 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one?
1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one has a molecular weight of 229.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 82851054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).