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

C15H18O — CID 608004

IUPAC3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
SMILESCC12CCc3ccccc3C1(C)CCC2=O
InChIInChI=1S/C15H18O/c1-14-10-8-13(16)15(14,2)9-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyYPDBVSLKKQRURP-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.26
Rot. Bonds

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

3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one (PubChem CID 608004) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
PubChem CID608004
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
SMILESCC12CCc3ccccc3C1(C)CCC2=O
InChIInChI=1S/C15H18O/c1-14-10-8-13(16)15(14,2)9-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyYPDBVSLKKQRURP-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one?
The IUPAC name of 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one (CID 608004) is 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one.
What is the SMILES notation for 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one?
The canonical SMILES for 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one is CC12CCc3ccccc3C1(C)CCC2=O.
What is the InChIKey of 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one?
The InChIKey is YPDBVSLKKQRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-14-10-8-13(16)15(14,2)9-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3.
What are the key properties of 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one?
3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one has a molecular weight of 214.31 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 608004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).