3-cycloheptylpyran-2-one

C12H16O2 — CID 22113938

IUPAC3-cycloheptylpyran-2-one
SMILESO=c1occcc1C1CCCCCC1
InChIInChI=1S/C12H16O2/c13-12-11(8-5-9-14-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2
InChIKeyCDUSTCYRFOSECU-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.08
Rot. Bonds1

About 3-cycloheptylpyran-2-one

3-cycloheptylpyran-2-one (PubChem CID 22113938) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-cycloheptylpyran-2-one.

Molecular Properties

Compound Name3-cycloheptylpyran-2-one
PubChem CID22113938
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-cycloheptylpyran-2-one
SMILESO=c1occcc1C1CCCCCC1
InChIInChI=1S/C12H16O2/c13-12-11(8-5-9-14-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2
InChIKeyCDUSTCYRFOSECU-UHFFFAOYSA-N
XLogP3.08
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylpyran-2-one?
The IUPAC name of 3-cycloheptylpyran-2-one (CID 22113938) is 3-cycloheptylpyran-2-one.
What is the SMILES notation for 3-cycloheptylpyran-2-one?
The canonical SMILES for 3-cycloheptylpyran-2-one is O=c1occcc1C1CCCCCC1.
What is the InChIKey of 3-cycloheptylpyran-2-one?
The InChIKey is CDUSTCYRFOSECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-12-11(8-5-9-14-12)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2.
What are the key properties of 3-cycloheptylpyran-2-one?
3-cycloheptylpyran-2-one has a molecular weight of 192.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylpyran-2-one is sourced from PubChem (CID 22113938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).