5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C11H18O — CID 130029475

IUPAC5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC1CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C11H18O/c1-8-5-6-11(2)9(7-8)3-4-10(11)12/h8-9H,3-7H2,1-2H3
InChIKeyQRQOTMNSRFCFNM-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

About 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 130029475) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID130029475
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC1CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C11H18O/c1-8-5-6-11(2)9(7-8)3-4-10(11)12/h8-9H,3-7H2,1-2H3
InChIKeyQRQOTMNSRFCFNM-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one with MolForge

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Launch Full Analysis

Related Compounds

6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 154694766
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(3R,5R,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane
CID 160798518
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246

Frequently Asked Questions

What is the IUPAC name of 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 130029475) is 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC1CCC2(C)C(=O)CCC2C1.
What is the InChIKey of 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is QRQOTMNSRFCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-5-6-11(2)9(7-8)3-4-10(11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 130029475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).