3-methyl-1,2,3,3a,4,6a-hexahydropentalene

C9H14 — CID 14004179

IUPAC3-methyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC1CCC2C=CCC12
InChIInChI=1S/C9H14/c1-7-5-6-8-3-2-4-9(7)8/h2-3,7-9H,4-6H2,1H3
InChIKeyJMKLUAPZVFZNPW-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds

About 3-methyl-1,2,3,3a,4,6a-hexahydropentalene

3-methyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 14004179) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 3-methyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name3-methyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID14004179
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name3-methyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCC1CCC2C=CCC12
InChIInChI=1S/C9H14/c1-7-5-6-8-3-2-4-9(7)8/h2-3,7-9H,4-6H2,1H3
InChIKeyJMKLUAPZVFZNPW-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 3-methyl-1,2,3,3a,4,6a-hexahydropentalene (CID 14004179) is 3-methyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 3-methyl-1,2,3,3a,4,6a-hexahydropentalene is CC1CCC2C=CCC12.
What is the InChIKey of 3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is JMKLUAPZVFZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-7-5-6-8-3-2-4-9(7)8/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
3-methyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 122.21 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 14004179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).