(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

C32H42 — CID 52937138

IUPAC(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccc(C(C)(C)C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C32H42/c1-6-7-8-10-16-27-23-29-17-13-22-32(29,30(27)26-14-11-9-12-15-26)24(2)25-18-20-28(21-19-25)31(3,4)5/h9,11-12,14-15,18-21,29H,2,6-8,10,13,16-17,22-23H2,1,3-5H3/t29-,32+/m1/s1
InChIKeyDIUZRZDDSPMLPG-PPTMTGTBSA-N
MW426.69 g/mol
LogP9.61
Rot. Bonds8

About (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937138) has the molecular formula C32H42 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937138
Molecular FormulaC32H42
Molecular Weight426.69 g/mol
Exact Mass426.33
IUPAC Name(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccc(C(C)(C)C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C32H42/c1-6-7-8-10-16-27-23-29-17-13-22-32(29,30(27)26-14-11-9-12-15-26)24(2)25-18-20-28(21-19-25)31(3,4)5/h9,11-12,14-15,18-21,29H,2,6-8,10,13,16-17,22-23H2,1,3-5H3/t29-,32+/m1/s1
InChIKeyDIUZRZDDSPMLPG-PPTMTGTBSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937138) is (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccc(C(C)(C)C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is DIUZRZDDSPMLPG-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H42/c1-6-7-8-10-16-27-23-29-17-13-22-32(29,30(27)26-14-11-9-12-15-26)24(2)25-18-20-28(21-19-25)31(3,4)5/h9,11-12,14-15,18-21,29H,2,6-8,10,13,16-17,22-23H2,1,3-5H3/t29-,32+/m1/s1.
What are the key properties of (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 426.69 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6a-[1-(4-tert-butylphenyl)ethenyl]-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).