3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one

C17H20O2 — CID 69004949

IUPAC3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one
SMILESCC(=O)C1C2CCC3C=CC=CC3=C2C(=O)C1(C)C
InChIInChI=1S/C17H20O2/c1-10(18)15-13-9-8-11-6-4-5-7-12(11)14(13)16(19)17(15,2)3/h4-7,11,13,15H,8-9H2,1-3H3
InChIKeyPITNPZZESMITOL-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.25
Rot. Bonds1

About 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one

3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one (PubChem CID 69004949) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one
PubChem CID69004949
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one
SMILESCC(=O)C1C2CCC3C=CC=CC3=C2C(=O)C1(C)C
InChIInChI=1S/C17H20O2/c1-10(18)15-13-9-8-11-6-4-5-7-12(11)14(13)16(19)17(15,2)3/h4-7,11,13,15H,8-9H2,1-3H3
InChIKeyPITNPZZESMITOL-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one?
The IUPAC name of 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one (CID 69004949) is 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one.
What is the SMILES notation for 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one?
The canonical SMILES for 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one is CC(=O)C1C2CCC3C=CC=CC3=C2C(=O)C1(C)C.
What is the InChIKey of 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one?
The InChIKey is PITNPZZESMITOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-10(18)15-13-9-8-11-6-4-5-7-12(11)14(13)16(19)17(15,2)3/h4-7,11,13,15H,8-9H2,1-3H3.
What are the key properties of 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one?
3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,2-dimethyl-3a,4,5,5a-tetrahydro-3H-cyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 69004949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).