1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one

C15H18O — CID 115420993

IUPAC1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
SMILESCC1CC2C(=O)C(C)(C)C2c2ccccc21
InChIInChI=1S/C15H18O/c1-9-8-12-13(15(2,3)14(12)16)11-7-5-4-6-10(9)11/h4-7,9,12-13H,8H2,1-3H3
InChIKeyBZTYSJCJCCJKJS-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.50
Rot. Bonds

About 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one

1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one (PubChem CID 115420993) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one.

Molecular Properties

Compound Name1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
PubChem CID115420993
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
SMILESCC1CC2C(=O)C(C)(C)C2c2ccccc21
InChIInChI=1S/C15H18O/c1-9-8-12-13(15(2,3)14(12)16)11-7-5-4-6-10(9)11/h4-7,9,12-13H,8H2,1-3H3
InChIKeyBZTYSJCJCCJKJS-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The IUPAC name of 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one (CID 115420993) is 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one.
What is the SMILES notation for 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The canonical SMILES for 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one is CC1CC2C(=O)C(C)(C)C2c2ccccc21.
What is the InChIKey of 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The InChIKey is BZTYSJCJCCJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-9-8-12-13(15(2,3)14(12)16)11-7-5-4-6-10(9)11/h4-7,9,12-13H,8H2,1-3H3.
What are the key properties of 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one has a molecular weight of 214.31 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one is sourced from PubChem (CID 115420993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).