2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene

C12H20 — CID 176921529

IUPAC2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC1=CCC2CCC(C)CC2C1
InChIInChI=1S/C12H20/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3,10-12H,4-8H2,1-2H3
InChIKeyFEDMTMFKPSPYKW-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds

About 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene

2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene (PubChem CID 176921529) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene.

Molecular Properties

Compound Name2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
PubChem CID176921529
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC1=CCC2CCC(C)CC2C1
InChIInChI=1S/C12H20/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3,10-12H,4-8H2,1-2H3
InChIKeyFEDMTMFKPSPYKW-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
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 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The IUPAC name of 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene (CID 176921529) is 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene.
What is the SMILES notation for 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The canonical SMILES for 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene is CC1=CCC2CCC(C)CC2C1.
What is the InChIKey of 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The InChIKey is FEDMTMFKPSPYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3,10-12H,4-8H2,1-2H3.
What are the key properties of 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene is sourced from PubChem (CID 176921529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).