6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene

C18H30 — CID 19102295

IUPAC6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCC1(CC2CCC3CCCC32)CCC2CCCC21
InChIInChI=1S/C18H30/c1-18(11-10-14-5-3-7-17(14)18)12-15-9-8-13-4-2-6-16(13)15/h13-17H,2-12H2,1H3
InChIKeyUZEKALHDABHODR-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.42
Rot. Bonds2

About 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene

6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene (PubChem CID 19102295) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene
PubChem CID19102295
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCC1(CC2CCC3CCCC32)CCC2CCCC21
InChIInChI=1S/C18H30/c1-18(11-10-14-5-3-7-17(14)18)12-15-9-8-13-4-2-6-16(13)15/h13-17H,2-12H2,1H3
InChIKeyUZEKALHDABHODR-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene (CID 19102295) is 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The canonical SMILES for 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene is CC1(CC2CCC3CCCC32)CCC2CCCC21.
What is the InChIKey of 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The InChIKey is UZEKALHDABHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-18(11-10-14-5-3-7-17(14)18)12-15-9-8-13-4-2-6-16(13)15/h13-17H,2-12H2,1H3.
What are the key properties of 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene has a molecular weight of 246.44 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethyl)-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 19102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).