2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane

C59H108 — CID 90917088

IUPAC2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane
SMILESCCC(CC(C)(C)CC1CC(C(C)(C)CCC(C)C2C(C)CC2C)C1)CC(C)(C)C1CCC1C(C1CCC1)C(C)C1CCC1CC(C)C(C)(CC)CC1C(C)C1(C)CC
InChIInChI=1S/C59H108/c1-18-44(34-55(10,11)35-45-32-48(33-45)56(12,13)29-28-38(4)53-39(5)30-40(53)6)36-57(14,15)51-27-26-50(51)54(46-22-21-23-46)42(8)49-25-24-47(49)31-41(7)58(16,19-2)37-52-43(9)59(52,17)20-3/h38-54H,18-37H2,1-17H3
InChIKeyBVOLXFUKMCDWDN-UHFFFAOYSA-N
MW817.51 g/mol
LogP18.62
Rot. Bonds24

About 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane

2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane (PubChem CID 90917088) has the molecular formula C59H108 and a molecular weight of 817.51 g/mol. Its IUPAC name is 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane.

Molecular Properties

Compound Name2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane
PubChem CID90917088
Molecular FormulaC59H108
Molecular Weight817.51 g/mol
Exact Mass816.85
IUPAC Name2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane
SMILESCCC(CC(C)(C)CC1CC(C(C)(C)CCC(C)C2C(C)CC2C)C1)CC(C)(C)C1CCC1C(C1CCC1)C(C)C1CCC1CC(C)C(C)(CC)CC1C(C)C1(C)CC
InChIInChI=1S/C59H108/c1-18-44(34-55(10,11)35-45-32-48(33-45)56(12,13)29-28-38(4)53-39(5)30-40(53)6)36-57(14,15)51-27-26-50(51)54(46-22-21-23-46)42(8)49-25-24-47(49)31-41(7)58(16,19-2)37-52-43(9)59(52,17)20-3/h38-54H,18-37H2,1-17H3
InChIKeyBVOLXFUKMCDWDN-UHFFFAOYSA-N
XLogP18.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.51
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane?
The IUPAC name of 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane (CID 90917088) is 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane.
What is the SMILES notation for 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane?
The canonical SMILES for 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane is CCC(CC(C)(C)CC1CC(C(C)(C)CCC(C)C2C(C)CC2C)C1)CC(C)(C)C1CCC1C(C1CCC1)C(C)C1CCC1CC(C)C(C)(CC)CC1C(C)C1(C)CC.
What is the InChIKey of 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane?
The InChIKey is BVOLXFUKMCDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108/c1-18-44(34-55(10,11)35-45-32-48(33-45)56(12,13)29-28-38(4)53-39(5)30-40(53)6)36-57(14,15)51-27-26-50(51)54(46-22-21-23-46)42(8)49-25-24-47(49)31-41(7)58(16,19-2)37-52-43(9)59(52,17)20-3/h38-54H,18-37H2,1-17H3.
What are the key properties of 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane?
2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane has a molecular weight of 817.51 g/mol, XLogP of 18.62, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-[2-[1-cyclobutyl-2-[2-[3-[(2-ethyl-2,3-dimethylcyclopropyl)methyl]-2,3-dimethylpentyl]cyclobutyl]propyl]cyclobutyl]-4-ethyl-2,2,6-trimethylheptyl]cyclobutyl]-5-methylhexan-2-yl]-1,3-dimethylcyclobutane is sourced from PubChem (CID 90917088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).