(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

C9H16 — CID 12701550

IUPAC(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILES[2H]CC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1/i1D
InChIKeyOWJYQLKKWIHHLI-LKGLOXFXSA-N
MW125.23 g/mol
LogP2.83
Rot. Bonds1

About (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 12701550) has the molecular formula C9H16 and a molecular weight of 125.23 g/mol. Its IUPAC name is (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID12701550
Molecular FormulaC9H16
Molecular Weight125.23 g/mol
Exact Mass125.13
IUPAC Name(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILES[2H]CC1C[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1/i1D
InChIKeyOWJYQLKKWIHHLI-LKGLOXFXSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-Dimethyl-3-(1-methylethyl)cyclopentane
CID 544190
1,1-Dicyclopentylethane
CID 301115
Octahydro-1-methylpentalene
CID 36099
Octahydropentalene
CID 136508
Octahydro-2-methylpentalene
CID 557010
Perhydrotriquinacene
CID 140280
1-(2-Octyldecyl)octahydropentalene
CID 298063
1,2-Dimethyl-3-ethylcyclopentane
CID 524809
Cyclopentane, 2-ethyl-1,4-dimethyl
CID 524810
1,2-Dicyclopentyl-propane
CID 57131610
Decahydro-4H-cyclopentacyclooctene
CID 549132
2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene
CID 13419791

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 12701550) is (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is [2H]CC1C[C@H]2CCC[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is OWJYQLKKWIHHLI-LKGLOXFXSA-N. The full InChI is InChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1/i1D.
What are the key properties of (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
(3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 125.23 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(deuteriomethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 12701550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).