2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C9H16 — CID 557010

IUPAC2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC2CCCC2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3
InChIKeyOWJYQLKKWIHHLI-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.83
Rot. Bonds

About 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 557010) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID557010
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC2CCCC2C1
InChIInChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3
InChIKeyOWJYQLKKWIHHLI-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 557010) is 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC1CC2CCCC2C1.
What is the InChIKey of 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is OWJYQLKKWIHHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-7-5-8-3-2-4-9(8)6-7/h7-9H,2-6H2,1H3.
What are the key properties of 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 124.23 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 557010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).