1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane

C43H88 — CID 144698129

IUPAC1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane
SMILESC=C.C=C.CCC.CCC(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H72.C3H8.2C2H4/c1-20-31(8,9)24-33(12,13)35(16,17)27-21-26(29(2,3)4)22-28(23-27)36(18,19)34(14,15)25-32(10,11)30(5,6)7;1-3-2;2*1-2/h26-28H,20-25H2,1-19H3;3H2,1-2H3;2*1-2H2
InChIKeyGIFGYPMDAUTXBX-UHFFFAOYSA-N
MW605.18 g/mol
LogP15.48
Rot. Bonds9

About 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane

1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane (PubChem CID 144698129) has the molecular formula C43H88 and a molecular weight of 605.18 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane.

Molecular Properties

Compound Name1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane
PubChem CID144698129
Molecular FormulaC43H88
Molecular Weight605.18 g/mol
Exact Mass604.69
IUPAC Name1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane
SMILESC=C.C=C.CCC.CCC(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H72.C3H8.2C2H4/c1-20-31(8,9)24-33(12,13)35(16,17)27-21-26(29(2,3)4)22-28(23-27)36(18,19)34(14,15)25-32(10,11)30(5,6)7;1-3-2;2*1-2/h26-28H,20-25H2,1-19H3;3H2,1-2H3;2*1-2H2
InChIKeyGIFGYPMDAUTXBX-UHFFFAOYSA-N
XLogP15.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 515.48
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-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane?
The IUPAC name of 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane (CID 144698129) is 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane.
What is the SMILES notation for 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane?
The canonical SMILES for 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane is C=C.C=C.CCC.CCC(C)(C)CC(C)(C)C(C)(C)C1CC(C(C)(C)C)CC(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane?
The InChIKey is GIFGYPMDAUTXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72.C3H8.2C2H4/c1-20-31(8,9)24-33(12,13)35(16,17)27-21-26(29(2,3)4)22-28(23-27)36(18,19)34(14,15)25-32(10,11)30(5,6)7;1-3-2;2*1-2/h26-28H,20-25H2,1-19H3;3H2,1-2H3;2*1-2H2.
What are the key properties of 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane?
1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane has a molecular weight of 605.18 g/mol, XLogP of 15.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,3,3,5,5,6,6-heptamethylheptan-2-yl)-5-(2,3,3,5,5-pentamethylheptan-2-yl)cyclohexane;ethene;propane is sourced from PubChem (CID 144698129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).