2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene

C13H20 — CID 101316656

IUPAC2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC(C)C1CC=C2CC=CCC2C1
InChIInChI=1S/C13H20/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3
InChIKeyXVUHALYWJOAEJA-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.94
Rot. Bonds1

About 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene

2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene (PubChem CID 101316656) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
PubChem CID101316656
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC(C)C1CC=C2CC=CCC2C1
InChIInChI=1S/C13H20/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3
InChIKeyXVUHALYWJOAEJA-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.94
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-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The IUPAC name of 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene (CID 101316656) is 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The canonical SMILES for 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene is CC(C)C1CC=C2CC=CCC2C1.
What is the InChIKey of 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The InChIKey is XVUHALYWJOAEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-4,7,10,12-13H,5-6,8-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene has a molecular weight of 176.30 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 101316656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).