3-(2-oxopropyl)cyclohexan-1-one

C9H14O2 — CID 538594

IUPAC3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CCCC(=O)C1
InChIInChI=1S/C9H14O2/c1-7(10)5-8-3-2-4-9(11)6-8/h8H,2-6H2,1H3
InChIKeyRJMIBGCTYAZHJV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds2

About 3-(2-oxopropyl)cyclohexan-1-one

3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 538594) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-oxopropyl)cyclohexan-1-one
PubChem CID538594
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)CC1CCCC(=O)C1
InChIInChI=1S/C9H14O2/c1-7(10)5-8-3-2-4-9(11)6-8/h8H,2-6H2,1H3
InChIKeyRJMIBGCTYAZHJV-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of 3-(2-oxopropyl)cyclohexan-1-one (CID 538594) is 3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-oxopropyl)cyclohexan-1-one is CC(=O)CC1CCCC(=O)C1.
What is the InChIKey of 3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is RJMIBGCTYAZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(10)5-8-3-2-4-9(11)6-8/h8H,2-6H2,1H3.
What are the key properties of 3-(2-oxopropyl)cyclohexan-1-one?
3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 538594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).