5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene

C19H24 — CID 141144536

IUPAC5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
SMILESCC1CC(c2ccccc2)C2C=C(C(C)(C)C)C=C12
InChIInChI=1S/C19H24/c1-13-10-17(14-8-6-5-7-9-14)18-12-15(11-16(13)18)19(2,3)4/h5-9,11-13,17-18H,10H2,1-4H3
InChIKeyLVSLBYMNQQGTTG-UHFFFAOYSA-N
MW252.40 g/mol
LogP5.34
Rot. Bonds1

About 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene

5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene (PubChem CID 141144536) has the molecular formula C19H24 and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
PubChem CID141144536
Molecular FormulaC19H24
Molecular Weight252.40 g/mol
Exact Mass252.19
IUPAC Name5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
SMILESCC1CC(c2ccccc2)C2C=C(C(C)(C)C)C=C12
InChIInChI=1S/C19H24/c1-13-10-17(14-8-6-5-7-9-14)18-12-15(11-16(13)18)19(2,3)4/h5-9,11-13,17-18H,10H2,1-4H3
InChIKeyLVSLBYMNQQGTTG-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Cumene
CID 7406
Tert-Butylbenzene
CID 7366
4-tert-Butyltoluene
CID 7390
Sec-Butylbenzene
CID 8680
Dodecylbenzene
CID 31237
1,4-Di-tert-butylbenzene
CID 13895
tert-Amylbenzene
CID 16295
4-tert-Butylstyrene
CID 15627
Undecylbenzene
CID 23194
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715
Decylbenzene
CID 7716
Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 74681

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene?
The IUPAC name of 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene (CID 141144536) is 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene.
What is the SMILES notation for 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene?
The canonical SMILES for 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene is CC1CC(c2ccccc2)C2C=C(C(C)(C)C)C=C12.
What is the InChIKey of 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene?
The InChIKey is LVSLBYMNQQGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24/c1-13-10-17(14-8-6-5-7-9-14)18-12-15(11-16(13)18)19(2,3)4/h5-9,11-13,17-18H,10H2,1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene?
5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene has a molecular weight of 252.40 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene is sourced from PubChem (CID 141144536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).