(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate

C19H22O3 — CID 10685492

IUPAC(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
SMILESCC1=C2CCCCC2(C)CC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H22O3/c1-13-15-10-6-7-11-19(15,2)12-16(17(13)20)22-18(21)14-8-4-3-5-9-14/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyKHEQYNJYHCOUPS-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.08
Rot. Bonds2

About (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate

(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate (PubChem CID 10685492) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
PubChem CID10685492
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
SMILESCC1=C2CCCCC2(C)CC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H22O3/c1-13-15-10-6-7-11-19(15,2)12-16(17(13)20)22-18(21)14-8-4-3-5-9-14/h3-5,8-9,16H,6-7,10-12H2,1-2H3
InChIKeyKHEQYNJYHCOUPS-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
(2-oxocycloheptyl) benzoate
CID 12723134
(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
CID 10542098
(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
CID 102504833
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
CID 46886847
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138

Frequently Asked Questions

What is the IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate?
The IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate (CID 10685492) is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate.
What is the SMILES notation for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate?
The canonical SMILES for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate is CC1=C2CCCCC2(C)CC(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate?
The InChIKey is KHEQYNJYHCOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-15-10-6-7-11-19(15,2)12-16(17(13)20)22-18(21)14-8-4-3-5-9-14/h3-5,8-9,16H,6-7,10-12H2,1-2H3.
What are the key properties of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate?
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate has a molecular weight of 298.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate is sourced from PubChem (CID 10685492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).