2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C13H22 — CID 101316701

IUPAC2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCC(C)C1CCC2CCCC=C2C1
InChIInChI=1S/C13H22/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyMFOMZJYARYSPOU-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds1

About 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 101316701) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID101316701
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCC(C)C1CCC2CCCC=C2C1
InChIInChI=1S/C13H22/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyMFOMZJYARYSPOU-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 141401221
2-methyl-2,3,3a,4,5,6-hexahydro-1H-indene
CID 145030144
(1Z)-bicyclo[6.1.0]non-1-ene
CID 5367451
(5R)-1-methyl-5-propan-2-ylcyclohexene
CID 91700558
5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
CID 101316650
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
propan-2-ylcyclopropane;hydroiodide
CID 162314014
1,2,3,3a,4,5-hexahydropentalene
CID 13058233
2-acetyl-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 67197067
1,3,3a,4,5,6-hexahydro-2-benzothiophene
CID 59881969
1-cyclobutylcyclobutene
CID 556361

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 101316701) is 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene is CC(C)C1CCC2CCCC=C2C1.
What is the InChIKey of 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is MFOMZJYARYSPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h6,10-12H,3-5,7-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 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-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 101316701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).