6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene

C22H34 — CID 173139610

IUPAC6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCC(CCC12CCCC1CCC2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H34/c1-17(18-9-11-19(12-10-18)21(2,3)4)13-16-22-14-5-7-20(22)8-6-15-22/h9-12,17,20H,5-8,13-16H2,1-4H3
InChIKeyCDKMWUWGNCVLOX-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.84
Rot. Bonds4

About 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene

6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene (PubChem CID 173139610) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene.

Molecular Properties

Compound Name6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene
PubChem CID173139610
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCC(CCC12CCCC1CCC2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H34/c1-17(18-9-11-19(12-10-18)21(2,3)4)13-16-22-14-5-7-20(22)8-6-15-22/h9-12,17,20H,5-8,13-16H2,1-4H3
InChIKeyCDKMWUWGNCVLOX-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene with MolForge

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Related Compounds

1-[2-(4-tert-butylphenyl)propyl]piperidine
CID 73116860
1-(4-tert-butylphenyl)-3-cyclopentylpropan-1-amine
CID 43110325
(4-tert-butylphenyl)-(2,2-dimethylcyclopentyl)methanamine
CID 107177014
3,5-bis[3-(4-tert-butylphenyl)butyl]-7a-methyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 69229006
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
(4-tert-butylphenyl)-(4,4-difluorocyclohexyl)methanol
CID 105091802
[1-[1-(4-tert-butylphenyl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915816
N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
CID 43095672
(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
CID 59628644
1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
CID 63440058

Frequently Asked Questions

What is the IUPAC name of 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The IUPAC name of 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene (CID 173139610) is 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene.
What is the SMILES notation for 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The canonical SMILES for 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene is CC(CCC12CCCC1CCC2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The InChIKey is CDKMWUWGNCVLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34/c1-17(18-9-11-19(12-10-18)21(2,3)4)13-16-22-14-5-7-20(22)8-6-15-22/h9-12,17,20H,5-8,13-16H2,1-4H3.
What are the key properties of 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene?
6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene has a molecular weight of 298.51 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[3-(4-tert-butylphenyl)butyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene is sourced from PubChem (CID 173139610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).