7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one

C20H26O2 — CID 16664503

IUPAC7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCCOC12CCCCC1C(CCc1ccccc1)=C(C)C2=O
InChIInChI=1S/C20H26O2/c1-3-22-20-14-8-7-11-18(20)17(15(2)19(20)21)13-12-16-9-5-4-6-10-16/h4-6,9-10,18H,3,7-8,11-14H2,1-2H3
InChIKeyGSVVLFNNMGJNFB-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.48
Rot. Bonds5

About 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one

7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one (PubChem CID 16664503) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one.

Molecular Properties

Compound Name7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one
PubChem CID16664503
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one
SMILESCCOC12CCCCC1C(CCc1ccccc1)=C(C)C2=O
InChIInChI=1S/C20H26O2/c1-3-22-20-14-8-7-11-18(20)17(15(2)19(20)21)13-12-16-9-5-4-6-10-16/h4-6,9-10,18H,3,7-8,11-14H2,1-2H3
InChIKeyGSVVLFNNMGJNFB-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-7-(2-phenylethenylidene)bicyclo[4.1.0]heptane
CID 611084
(1R,6R)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
CID 818417
(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
CID 818418
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
1-(1-ethoxycyclopentyl)-N-ethyl-3-phenylpropan-1-amine
CID 116762128
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
2-cyclobutylethylbenzene;ethyl formate
CID 174903391
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
CID 57440815
ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
CID 134831337
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
CID 159101265

Frequently Asked Questions

What is the IUPAC name of 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one?
The IUPAC name of 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one (CID 16664503) is 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one.
What is the SMILES notation for 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one?
The canonical SMILES for 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one is CCOC12CCCCC1C(CCc1ccccc1)=C(C)C2=O.
What is the InChIKey of 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one?
The InChIKey is GSVVLFNNMGJNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-22-20-14-8-7-11-18(20)17(15(2)19(20)21)13-12-16-9-5-4-6-10-16/h4-6,9-10,18H,3,7-8,11-14H2,1-2H3.
What are the key properties of 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one?
7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethoxy-2-methyl-3-(2-phenylethyl)-4,5,6,7-tetrahydro-3aH-inden-1-one is sourced from PubChem (CID 16664503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).