(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

C13H24 — CID 177020606

IUPAC(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC1C[C@@H]2CC(C(C)C)C[C@@H]2C1
InChIInChI=1S/C13H24/c1-4-10-5-12-7-11(9(2)3)8-13(12)6-10/h9-13H,4-8H2,1-3H3/t10?,11?,12-,13+
InChIKeyWKWAFRYDOGKSLC-BPNZPQAUSA-N
MW180.33 g/mol
LogP4.10
Rot. Bonds2

About (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 177020606) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID177020606
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC1C[C@@H]2CC(C(C)C)C[C@@H]2C1
InChIInChI=1S/C13H24/c1-4-10-5-12-7-11(9(2)3)8-13(12)6-10/h9-13H,4-8H2,1-3H3/t10?,11?,12-,13+
InChIKeyWKWAFRYDOGKSLC-BPNZPQAUSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Related Compounds

1-ethyl-3,5-di(propan-2-yl)cyclohexane
CID 90833557
2-ethyl-4,6-di(propan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 91278744
3-ethyl-7-propan-2-ylbicyclo[3.3.1]nonane
CID 76732971
(1S,5R)-3-ethylbicyclo[3.1.0]hexane
CID 154521866
(3aS,6aR)-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine
CID 177148579
3-(3-propan-2-ylcyclobutyl)cyclobutan-1-amine
CID 146600064
1-cyclopropyl-3-ethylcyclobutane
CID 123813009
5-ethyl-2-(4-propan-2-ylcyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 177011505
2,7-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58695351
2-methoxy-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 155006906
N-[(4-ethylcyclohexyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561721
1-ethyl-4-propan-2-ylcyclohexane;propan-2-ylcycloheptane;propan-2-ylcyclopentane
CID 159304571

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 177020606) is (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCC1C[C@@H]2CC(C(C)C)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is WKWAFRYDOGKSLC-BPNZPQAUSA-N. The full InChI is InChI=1S/C13H24/c1-4-10-5-12-7-11(9(2)3)8-13(12)6-10/h9-13H,4-8H2,1-3H3/t10?,11?,12-,13+.
What are the key properties of (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?
(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 180.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 177020606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).