1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone

C21H36O2 — CID 91457364

IUPAC1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone
SMILESCCC1C2C(C(C)=O)CCC2(C(C)=O)CCC1(C)C(C)(C)CC
InChIInChI=1S/C21H36O2/c1-8-17-18-16(14(3)22)10-11-21(18,15(4)23)13-12-20(17,7)19(5,6)9-2/h16-18H,8-13H2,1-7H3
InChIKeyXQCZMYBPJMEOEG-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.44
Rot. Bonds5

About 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone

1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 91457364) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone
PubChem CID91457364
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone
SMILESCCC1C2C(C(C)=O)CCC2(C(C)=O)CCC1(C)C(C)(C)CC
InChIInChI=1S/C21H36O2/c1-8-17-18-16(14(3)22)10-11-21(18,15(4)23)13-12-20(17,7)19(5,6)9-2/h16-18H,8-13H2,1-7H3
InChIKeyXQCZMYBPJMEOEG-UHFFFAOYSA-N
XLogP5.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone with MolForge

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Related Compounds

2-methyl-2-(2-methylbutan-2-yl)bicyclo[3.2.0]heptane
CID 123439603
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CID 144530099
1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 59471490
1-(6-ethyl-1-bicyclo[3.1.0]hexanyl)ethanone
CID 130029830
1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-phosphanyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 58110985
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane
CID 143534983
(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 67186960
1-(4-acetyl-4-methylcyclohexyl)-2,2-dimethylpropan-1-one
CID 118217503
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
CID 155811093
1-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylic acid
CID 82238741

Frequently Asked Questions

What is the IUPAC name of 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone (CID 91457364) is 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone is CCC1C2C(C(C)=O)CCC2(C(C)=O)CCC1(C)C(C)(C)CC.
What is the InChIKey of 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone?
The InChIKey is XQCZMYBPJMEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-17-18-16(14(3)22)10-11-21(18,15(4)23)13-12-20(17,7)19(5,6)9-2/h16-18H,8-13H2,1-7H3.
What are the key properties of 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone?
1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone has a molecular weight of 320.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-acetyl-7-ethyl-6-methyl-6-(2-methylbutan-2-yl)-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 91457364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).