(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C11H18O — CID 89178100

IUPAC(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCC1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H18O/c1-2-3-8-4-5-10-9(8)6-7-11(10)12/h8-10H,2-7H2,1H3/t8?,9-,10+/m0/s1
InChIKeyACHYDIFQRJGGDD-CBMCFHRWSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds2

About (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 89178100) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID89178100
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCCCC1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H18O/c1-2-3-8-4-5-10-9(8)6-7-11(10)12/h8-10H,2-7H2,1H3/t8?,9-,10+/m0/s1
InChIKeyACHYDIFQRJGGDD-CBMCFHRWSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 89178100) is (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CCCC1CC[C@H]2C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is ACHYDIFQRJGGDD-CBMCFHRWSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-8-4-5-10-9(8)6-7-11(10)12/h8-10H,2-7H2,1H3/t8?,9-,10+/m0/s1.
What are the key properties of (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 89178100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).