28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane

C65H120 — CID 20679600

IUPAC28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane
SMILESCC1CCC2C3CC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C3(C)C3(C)C2C2C(C1)C(C)(C1(C)CCC1C)C23C
InChIInChI=1S/C65H120/c1-34-28-29-56-57-33-35(2)37(4)38(5)39(6)40(7)41(8)42(9)43(10)44(11)45(12)46(13)47(14)48(15)49(16)50(17)51(18)52(19)53(20)54(21)55(22)62(57,24)64(26)59(56)60-58(32-34)63(25,65(60,64)27)61(23)31-30-36(61)3/h34-60H,28-33H2,1-27H3
InChIKeyPBECUHJXOWFWFX-UHFFFAOYSA-N
MW901.67 g/mol
LogP19.52
Rot. Bonds1

About 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane

28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane (PubChem CID 20679600) has the molecular formula C65H120 and a molecular weight of 901.67 g/mol. Its IUPAC name is 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane.

Molecular Properties

Compound Name28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane
PubChem CID20679600
Molecular FormulaC65H120
Molecular Weight901.67 g/mol
Exact Mass900.94
IUPAC Name28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane
SMILESCC1CCC2C3CC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C3(C)C3(C)C2C2C(C1)C(C)(C1(C)CCC1C)C23C
InChIInChI=1S/C65H120/c1-34-28-29-56-57-33-35(2)37(4)38(5)39(6)40(7)41(8)42(9)43(10)44(11)45(12)46(13)47(14)48(15)49(16)50(17)51(18)52(19)53(20)54(21)55(22)62(57,24)64(26)59(56)60-58(32-34)63(25,65(60,64)27)61(23)31-30-36(61)3/h34-60H,28-33H2,1-27H3
InChIKeyPBECUHJXOWFWFX-UHFFFAOYSA-N
XLogP19.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.67
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane?
The IUPAC name of 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane (CID 20679600) is 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane.
What is the SMILES notation for 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane?
The canonical SMILES for 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane is CC1CCC2C3CC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C3(C)C3(C)C2C2C(C1)C(C)(C1(C)CCC1C)C23C.
What is the InChIKey of 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane?
The InChIKey is PBECUHJXOWFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H120/c1-34-28-29-56-57-33-35(2)37(4)38(5)39(6)40(7)41(8)42(9)43(10)44(11)45(12)46(13)47(14)48(15)49(16)50(17)51(18)52(19)53(20)54(21)55(22)62(57,24)64(26)59(56)60-58(32-34)63(25,65(60,64)27)61(23)31-30-36(61)3/h34-60H,28-33H2,1-27H3.
What are the key properties of 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane?
28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane has a molecular weight of 901.67 g/mol, XLogP of 19.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(1,2-dimethylcyclobutyl)-3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,31-pentacosamethylpentacyclo[21.11.0.024,27.025,34.026,29]tetratriacontane is sourced from PubChem (CID 20679600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).