1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one

C13H14O — CID 19347400

IUPAC1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
SMILESO=C1CC2CCc3ccccc3C2C1
InChIInChI=1S/C13H14O/c14-11-7-10-6-5-9-3-1-2-4-12(9)13(10)8-11/h1-4,10,13H,5-8H2
InChIKeyOADLDHBDYOMVMF-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.70
Rot. Bonds

About 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one

1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one (PubChem CID 19347400) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
PubChem CID19347400
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
SMILESO=C1CC2CCc3ccccc3C2C1
InChIInChI=1S/C13H14O/c14-11-7-10-6-5-9-3-1-2-4-12(9)13(10)8-11/h1-4,10,13H,5-8H2
InChIKeyOADLDHBDYOMVMF-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one?
The IUPAC name of 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one (CID 19347400) is 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one.
What is the SMILES notation for 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one?
The canonical SMILES for 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one is O=C1CC2CCc3ccccc3C2C1.
What is the InChIKey of 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one?
The InChIKey is OADLDHBDYOMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c14-11-7-10-6-5-9-3-1-2-4-12(9)13(10)8-11/h1-4,10,13H,5-8H2.
What are the key properties of 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one?
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 19347400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).