1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one

C11H16O — CID 11073761

IUPAC1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
SMILESO=C1CCCCCC2CCC=C12
InChIInChI=1S/C11H16O/c12-11-8-3-1-2-5-9-6-4-7-10(9)11/h7,9H,1-6,8H2
InChIKeyQZZJDLLACQSGLF-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

About 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one

1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one (PubChem CID 11073761) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one.

Molecular Properties

Compound Name1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
PubChem CID11073761
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
SMILESO=C1CCCCCC2CCC=C12
InChIInChI=1S/C11H16O/c12-11-8-3-1-2-5-9-6-4-7-10(9)11/h7,9H,1-6,8H2
InChIKeyQZZJDLLACQSGLF-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one?
The IUPAC name of 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one (CID 11073761) is 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one.
What is the SMILES notation for 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one?
The canonical SMILES for 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one is O=C1CCCCCC2CCC=C12.
What is the InChIKey of 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one?
The InChIKey is QZZJDLLACQSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c12-11-8-3-1-2-5-9-6-4-7-10(9)11/h7,9H,1-6,8H2.
What are the key properties of 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one?
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one is sourced from PubChem (CID 11073761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).