6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene

C9H14 — CID 145030018

IUPAC6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene
SMILESCC12CC=CC1CCC2
InChIInChI=1S/C9H14/c1-9-6-2-4-8(9)5-3-7-9/h2,4,8H,3,5-7H2,1H3
InChIKeyCHZUCTNQCUGHOL-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.75
Rot. Bonds

About 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene

6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene (PubChem CID 145030018) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene
PubChem CID145030018
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene
SMILESCC12CC=CC1CCC2
InChIInChI=1S/C9H14/c1-9-6-2-4-8(9)5-3-7-9/h2,4,8H,3,5-7H2,1H3
InChIKeyCHZUCTNQCUGHOL-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene?
The IUPAC name of 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene (CID 145030018) is 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene.
What is the SMILES notation for 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene?
The canonical SMILES for 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene is CC12CC=CC1CCC2.
What is the InChIKey of 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene?
The InChIKey is CHZUCTNQCUGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-9-6-2-4-8(9)5-3-7-9/h2,4,8H,3,5-7H2,1H3.
What are the key properties of 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene?
6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene has a molecular weight of 122.21 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene is sourced from PubChem (CID 145030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).