trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane

C26H48 — CID 59800044

IUPACtrans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane
SMILESC=C(C)C1(C(=C)C)C(C)(C)[C@@](C)(C(C)(C)C)[C@](C)(CC(C)(C)C)C1(C)C
InChIInChI=1S/C26H48/c1-18(2)26(19(3)4)22(11,12)24(15,17-20(5,6)7)25(16,21(8,9)10)23(26,13)14/h1,3,17H2,2,4-16H3/t24-,25-/m1/s1
InChIKeyVVGKATHNYKTKDV-JWQCQUIFSA-N
MW360.67 g/mol
LogP8.69
Rot. Bonds3

About trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane

trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane (PubChem CID 59800044) has the molecular formula C26H48 and a molecular weight of 360.67 g/mol. Its IUPAC name is trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane
PubChem CID59800044
Molecular FormulaC26H48
Molecular Weight360.67 g/mol
Exact Mass360.38
IUPAC Nametrans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane
SMILESC=C(C)C1(C(=C)C)C(C)(C)[C@@](C)(C(C)(C)C)[C@](C)(CC(C)(C)C)C1(C)C
InChIInChI=1S/C26H48/c1-18(2)26(19(3)4)22(11,12)24(15,17-20(5,6)7)25(16,21(8,9)10)23(26,13)14/h1,3,17H2,2,4-16H3/t24-,25-/m1/s1
InChIKeyVVGKATHNYKTKDV-JWQCQUIFSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.67
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane?
The IUPAC name of trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane (CID 59800044) is trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane.
What is the SMILES notation for trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane?
The canonical SMILES for trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane is C=C(C)C1(C(=C)C)C(C)(C)[C@@](C)(C(C)(C)C)[C@](C)(CC(C)(C)C)C1(C)C.
What is the InChIKey of trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane?
The InChIKey is VVGKATHNYKTKDV-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H48/c1-18(2)26(19(3)4)22(11,12)24(15,17-20(5,6)7)25(16,21(8,9)10)23(26,13)14/h1,3,17H2,2,4-16H3/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane?
trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane has a molecular weight of 360.67 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-tert-butyl-2-(2,2-dimethylpropyl)-1,2,3,3,5,5-hexamethyl-4,4-bis(prop-1-en-2-yl)cyclopentane is sourced from PubChem (CID 59800044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).