5-propyloxepan-2-one

C9H16O2 — CID 86061178

IUPAC5-propyloxepan-2-one
SMILESCCCC1CCOC(=O)CC1
InChIInChI=1S/C9H16O2/c1-2-3-8-4-5-9(10)11-7-6-8/h8H,2-7H2,1H3
InChIKeyNGLGJPHVYLRGHI-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds2

About 5-propyloxepan-2-one

5-propyloxepan-2-one (PubChem CID 86061178) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-propyloxepan-2-one.

Molecular Properties

Compound Name5-propyloxepan-2-one
PubChem CID86061178
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-propyloxepan-2-one
SMILESCCCC1CCOC(=O)CC1
InChIInChI=1S/C9H16O2/c1-2-3-8-4-5-9(10)11-7-6-8/h8H,2-7H2,1H3
InChIKeyNGLGJPHVYLRGHI-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propyloxepan-2-one?
The IUPAC name of 5-propyloxepan-2-one (CID 86061178) is 5-propyloxepan-2-one.
What is the SMILES notation for 5-propyloxepan-2-one?
The canonical SMILES for 5-propyloxepan-2-one is CCCC1CCOC(=O)CC1.
What is the InChIKey of 5-propyloxepan-2-one?
The InChIKey is NGLGJPHVYLRGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-8-4-5-9(10)11-7-6-8/h8H,2-7H2,1H3.
What are the key properties of 5-propyloxepan-2-one?
5-propyloxepan-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyloxepan-2-one is sourced from PubChem (CID 86061178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).