2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one

C13H14O — CID 640563

IUPAC2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one
SMILESO=C1CCc2ccc3c(c21)CCCC3
InChIInChI=1S/C13H14O/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)12/h5-6H,1-4,7-8H2
InChIKeyNYBCPEOJFAJPLJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.69
Rot. Bonds

About 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one

2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one (PubChem CID 640563) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one
PubChem CID640563
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one
SMILESO=C1CCc2ccc3c(c21)CCCC3
InChIInChI=1S/C13H14O/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)12/h5-6H,1-4,7-8H2
InChIKeyNYBCPEOJFAJPLJ-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one?
The IUPAC name of 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one (CID 640563) is 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one.
What is the SMILES notation for 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one?
The canonical SMILES for 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one is O=C1CCc2ccc3c(c21)CCCC3.
What is the InChIKey of 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one?
The InChIKey is NYBCPEOJFAJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)12/h5-6H,1-4,7-8H2.
What are the key properties of 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one?
2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 640563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).