6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene

C12H18 — CID 570683

IUPAC6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC1=C(C)CC2CCCC=C2C1
InChIInChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3
InChIKeyJYPYONFSJRKPQY-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.84
Rot. Bonds

About 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene

6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene (PubChem CID 570683) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
PubChem CID570683
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC1=C(C)CC2CCCC=C2C1
InChIInChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3
InChIKeyJYPYONFSJRKPQY-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.84
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 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene?
The IUPAC name of 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene (CID 570683) is 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene?
The canonical SMILES for 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene is CC1=C(C)CC2CCCC=C2C1.
What is the InChIKey of 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene?
The InChIKey is JYPYONFSJRKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3.
What are the key properties of 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene?
6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene has a molecular weight of 162.28 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 570683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).