3-deuteriooxepan-2-one

C6H10O2 — CID 54179179

IUPAC3-deuteriooxepan-2-one
SMILES[2H]C1CCCCOC1=O
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/i4D
InChIKeyPAPBSGBWRJIAAV-QYKNYGDISA-N
MW115.15 g/mol
LogP1.10
Rot. Bonds

About 3-deuteriooxepan-2-one

3-deuteriooxepan-2-one (PubChem CID 54179179) has the molecular formula C6H10O2 and a molecular weight of 115.15 g/mol. Its IUPAC name is 3-deuteriooxepan-2-one.

Molecular Properties

Compound Name3-deuteriooxepan-2-one
PubChem CID54179179
Molecular FormulaC6H10O2
Molecular Weight115.15 g/mol
Exact Mass115.07
IUPAC Name3-deuteriooxepan-2-one
SMILES[2H]C1CCCCOC1=O
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/i4D
InChIKeyPAPBSGBWRJIAAV-QYKNYGDISA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-deuteriooxepan-2-one?
The IUPAC name of 3-deuteriooxepan-2-one (CID 54179179) is 3-deuteriooxepan-2-one.
What is the SMILES notation for 3-deuteriooxepan-2-one?
The canonical SMILES for 3-deuteriooxepan-2-one is [2H]C1CCCCOC1=O.
What is the InChIKey of 3-deuteriooxepan-2-one?
The InChIKey is PAPBSGBWRJIAAV-QYKNYGDISA-N. The full InChI is InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/i4D.
What are the key properties of 3-deuteriooxepan-2-one?
3-deuteriooxepan-2-one has a molecular weight of 115.15 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriooxepan-2-one is sourced from PubChem (CID 54179179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).