(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one

C16H26O — CID 10847318

IUPAC(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one
SMILESCC1CCCC1C1(C)CC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C16H26O/c1-11-5-3-6-13(11)16(2)10-9-12-14(16)7-4-8-15(12)17/h11-14H,3-10H2,1-2H3/t11?,12-,13?,14-,16?/m0/s1
InChIKeyVEAYCOLFKMLIRK-CBPKMKHCSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds1

About (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one

(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one (PubChem CID 10847318) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one
PubChem CID10847318
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one
SMILESCC1CCCC1C1(C)CC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C16H26O/c1-11-5-3-6-13(11)16(2)10-9-12-14(16)7-4-8-15(12)17/h11-14H,3-10H2,1-2H3/t11?,12-,13?,14-,16?/m0/s1
InChIKeyVEAYCOLFKMLIRK-CBPKMKHCSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one with MolForge

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Related Compounds

(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
2-(2,2,5,5-tetramethyloxolan-3-yl)cyclopentan-1-one
CID 114621794
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(1R,4aR,5R,8aR)-5-hydroxy-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130770333
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328351
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 59130187
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one?
The IUPAC name of (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one (CID 10847318) is (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one.
What is the SMILES notation for (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one?
The canonical SMILES for (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one is CC1CCCC1C1(C)CC[C@@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one?
The InChIKey is VEAYCOLFKMLIRK-CBPKMKHCSA-N. The full InChI is InChI=1S/C16H26O/c1-11-5-3-6-13(11)16(2)10-9-12-14(16)7-4-8-15(12)17/h11-14H,3-10H2,1-2H3/t11?,12-,13?,14-,16?/m0/s1.
What are the key properties of (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one?
(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one has a molecular weight of 234.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one is sourced from PubChem (CID 10847318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).