1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane

C79H156 — CID 91210730

IUPAC1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane
SMILESCC(C)CC1CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)C1.CCC1CCC1CCC1CC1CC
InChIInChI=1S/C66H132.C13H24/c1-46(2)28-61-34-52(13)22-23-53(14)36-63(30-48(5)6)42-59(20)43-65(32-50(9)10)38-56(17)26-27-57(18)39-66(33-51(11)12)45-60(21)44-64(31-49(7)8)37-55(16)25-24-54(15)35-62(29-47(3)4)41-58(19)40-61;1-3-10-5-6-12(10)7-8-13-9-11(13)4-2/h46-66H,22-45H2,1-21H3;10-13H,3-9H2,1-2H3
InChIKeyMXSIQPVPTCAWMR-UHFFFAOYSA-N
MW1106.12 g/mol
LogP26.97
Rot. Bonds17

About 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane

1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane (PubChem CID 91210730) has the molecular formula C79H156 and a molecular weight of 1106.12 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane
PubChem CID91210730
Molecular FormulaC79H156
Molecular Weight1106.12 g/mol
Exact Mass1105.22
IUPAC Name1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane
SMILESCC(C)CC1CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)C1.CCC1CCC1CCC1CC1CC
InChIInChI=1S/C66H132.C13H24/c1-46(2)28-61-34-52(13)22-23-53(14)36-63(30-48(5)6)42-59(20)43-65(32-50(9)10)38-56(17)26-27-57(18)39-66(33-51(11)12)45-60(21)44-64(31-49(7)8)37-55(16)25-24-54(15)35-62(29-47(3)4)41-58(19)40-61;1-3-10-5-6-12(10)7-8-13-9-11(13)4-2/h46-66H,22-45H2,1-21H3;10-13H,3-9H2,1-2H3
InChIKeyMXSIQPVPTCAWMR-UHFFFAOYSA-N
XLogP26.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.12
LogP ≤ 526.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane with MolForge

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Related Compounds

cis-(1S,2R)-1-ethyl-2-(2-methylpropyl)cyclopropane
CID 173447814
trans-(1R,2R)-1-ethyl-2-(2-methylpropyl)cyclopropane
CID 168764244
cis-(1S,2R)-1-ethyl-4-methyl-2-(3-methylbutyl)cyclopentane
CID 143682309
1-ethyl-3-(2-methylpropyl)cyclobutane;1-ethyl-3-(2-methylpropyl)cycloheptane;1-ethyl-3-(2-methylpropyl)cyclohexane;1-ethyl-3-(2-methylpropyl)cyclopentane;1-methyl-3-(2-methylpropyl)cyclobutane;1-methyl-3-(2-methylpropyl)cycloheptane;1-methyl-3-(2-methylpropyl)cyclohexane;1-methyl-3-(2-methylpropyl)cyclopentane
CID 161373906
1-ethyl-2-methyl-5-(2-methylpropyl)cycloheptane
CID 123952928
1-(2-methylpropyl)-3-propylcyclopentane
CID 14325896
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
1-butyl-2-ethylcyclopropane;2-methylbutane;propane
CID 143683372
(1S,3R,5R)-3-methyl-5-(2-methylpropyl)cyclohexan-1-ol
CID 121406246
(1S)-1-methyl-3-(3-methylbutyl)cyclopentane
CID 148998562
(1R,2R,4R)-1,4-dimethyl-2-(2-methylpropyl)cyclohexane
CID 55253031

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane?
The IUPAC name of 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane (CID 91210730) is 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane.
What is the SMILES notation for 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane?
The canonical SMILES for 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane is CC(C)CC1CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)CC(CC(C)C)CC(C)CCC(C)CC(CC(C)C)CC(C)C1.CCC1CCC1CCC1CC1CC.
What is the InChIKey of 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane?
The InChIKey is MXSIQPVPTCAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H132.C13H24/c1-46(2)28-61-34-52(13)22-23-53(14)36-63(30-48(5)6)42-59(20)43-65(32-50(9)10)38-56(17)26-27-57(18)39-66(33-51(11)12)45-60(21)44-64(31-49(7)8)37-55(16)25-24-54(15)35-62(29-47(3)4)41-58(19)40-61;1-3-10-5-6-12(10)7-8-13-9-11(13)4-2/h46-66H,22-45H2,1-21H3;10-13H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane?
1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane has a molecular weight of 1106.12 g/mol, XLogP of 26.97, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-ethylcyclopropyl)ethyl]cyclobutane;1,5,9,12,16,20,23,27,31-nonamethyl-3,7,14,18,25,29-hexakis(2-methylpropyl)cyclotritriacontane is sourced from PubChem (CID 91210730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).