2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene

C13H22 — CID 163602854

IUPAC2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene
SMILESCC1CC2=C(C1)CC(C(C)(C)C)C2
InChIInChI=1S/C13H22/c1-9-5-10-7-12(13(2,3)4)8-11(10)6-9/h9,12H,5-8H2,1-4H3
InChIKeyGZEDNPUHMORLQC-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds

About 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene

2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene (PubChem CID 163602854) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene
PubChem CID163602854
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene
SMILESCC1CC2=C(C1)CC(C(C)(C)C)C2
InChIInChI=1S/C13H22/c1-9-5-10-7-12(13(2,3)4)8-11(10)6-9/h9,12H,5-8H2,1-4H3
InChIKeyGZEDNPUHMORLQC-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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

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CID 123354249
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CID 159665212
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CID 143337581
5-tert-butyl-2,3,4,5,6,7-hexahydro-1H-inden-1-ol
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trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
1-tert-butyl-4-methylcyclohexane;methane;propane
CID 143180691
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CID 10420084

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene (CID 163602854) is 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene is CC1CC2=C(C1)CC(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is GZEDNPUHMORLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9-5-10-7-12(13(2,3)4)8-11(10)6-9/h9,12H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene?
2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 163602854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).