1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one

C14H14O — CID 13128872

IUPAC1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one
SMILESCC1=C2c3ccccc3CCC2CC1=O
InChIInChI=1S/C14H14O/c1-9-13(15)8-11-7-6-10-4-2-3-5-12(10)14(9)11/h2-5,11H,6-8H2,1H3
InChIKeyGSJDQHGOFRWTBU-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.00
Rot. Bonds

About 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one

1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one (PubChem CID 13128872) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one
PubChem CID13128872
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one
SMILESCC1=C2c3ccccc3CCC2CC1=O
InChIInChI=1S/C14H14O/c1-9-13(15)8-11-7-6-10-4-2-3-5-12(10)14(9)11/h2-5,11H,6-8H2,1H3
InChIKeyGSJDQHGOFRWTBU-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one?
The IUPAC name of 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one (CID 13128872) is 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one.
What is the SMILES notation for 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one?
The canonical SMILES for 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one is CC1=C2c3ccccc3CCC2CC1=O.
What is the InChIKey of 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one?
The InChIKey is GSJDQHGOFRWTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-9-13(15)8-11-7-6-10-4-2-3-5-12(10)14(9)11/h2-5,11H,6-8H2,1H3.
What are the key properties of 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one?
1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one has a molecular weight of 198.27 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 13128872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).