2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C18H20O2 — CID 20503473

IUPAC2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC12CCC(=O)C=C1CCC(Cc1ccccc1)C2=O
InChIInChI=1S/C18H20O2/c1-18-10-9-16(19)12-15(18)8-7-14(17(18)20)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyGSJRWVBGAPBWMX-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.50
Rot. Bonds2

About 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 20503473) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID20503473
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC12CCC(=O)C=C1CCC(Cc1ccccc1)C2=O
InChIInChI=1S/C18H20O2/c1-18-10-9-16(19)12-15(18)8-7-14(17(18)20)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyGSJRWVBGAPBWMX-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 20503473) is 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is CC12CCC(=O)C=C1CCC(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is GSJRWVBGAPBWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-18-10-9-16(19)12-15(18)8-7-14(17(18)20)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 268.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 20503473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).