1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene

C19H30 — CID 162010246

IUPAC1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene
SMILESCC(C)(C)CCc1cccc(C2(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H30/c1-17(2,3)11-10-15-8-7-9-16(14-15)19(12-13-19)18(4,5)6/h7-9,14H,10-13H2,1-6H3
InChIKeyZBKQGQISGQGBMB-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.74
Rot. Bonds3

About 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene

1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene (PubChem CID 162010246) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene
PubChem CID162010246
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene
SMILESCC(C)(C)CCc1cccc(C2(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H30/c1-17(2,3)11-10-15-8-7-9-16(14-15)19(12-13-19)18(4,5)6/h7-9,14H,10-13H2,1-6H3
InChIKeyZBKQGQISGQGBMB-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene?
The IUPAC name of 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene (CID 162010246) is 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene.
What is the SMILES notation for 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene?
The canonical SMILES for 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene is CC(C)(C)CCc1cccc(C2(C(C)(C)C)CC2)c1.
What is the InChIKey of 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene?
The InChIKey is ZBKQGQISGQGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30/c1-17(2,3)11-10-15-8-7-9-16(14-15)19(12-13-19)18(4,5)6/h7-9,14H,10-13H2,1-6H3.
What are the key properties of 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene?
1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene has a molecular weight of 258.45 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylcyclopropyl)-3-(3,3-dimethylbutyl)benzene is sourced from PubChem (CID 162010246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).