1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane

C25H46 — CID 91253037

IUPAC1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane
SMILESC=C(C)C(CC(C)C1CCC(C)(C(C)(C)C)C1)C1CC1CCC(C)C
InChIInChI=1S/C25H46/c1-17(2)10-11-20-15-23(20)22(18(3)4)14-19(5)21-12-13-25(9,16-21)24(6,7)8/h17,19-23H,3,10-16H2,1-2,4-9H3
InChIKeyJJGOYLLYPJHYCE-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.13
Rot. Bonds8

About 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane

1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane (PubChem CID 91253037) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane.

Molecular Properties

Compound Name1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane
PubChem CID91253037
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane
SMILESC=C(C)C(CC(C)C1CCC(C)(C(C)(C)C)C1)C1CC1CCC(C)C
InChIInChI=1S/C25H46/c1-17(2)10-11-20-15-23(20)22(18(3)4)14-19(5)21-12-13-25(9,16-21)24(6,7)8/h17,19-23H,3,10-16H2,1-2,4-9H3
InChIKeyJJGOYLLYPJHYCE-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.13
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 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane?
The IUPAC name of 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane (CID 91253037) is 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane.
What is the SMILES notation for 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane?
The canonical SMILES for 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane is C=C(C)C(CC(C)C1CCC(C)(C(C)(C)C)C1)C1CC1CCC(C)C.
What is the InChIKey of 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane?
The InChIKey is JJGOYLLYPJHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-17(2)10-11-20-15-23(20)22(18(3)4)14-19(5)21-12-13-25(9,16-21)24(6,7)8/h17,19-23H,3,10-16H2,1-2,4-9H3.
What are the key properties of 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane?
1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane has a molecular weight of 346.64 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-methyl-3-[5-methyl-4-[2-(3-methylbutyl)cyclopropyl]hex-5-en-2-yl]cyclopentane is sourced from PubChem (CID 91253037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).