trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane

C88H146O4 — CID 89275822

IUPACtrans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane
SMILESC=C1CCCC(=C)CCCC(=C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCC1
InChIInChI=1S/C88H146O4/c1-19-87-69-89-65-61-83(15)53-29-45-75(7)37-21-33-71(3)41-25-49-79(11)58-60-82(14)52-28-44-74(6)36-24-40-78(10)48-32-56-86(18)64-68-92-88(20-2)70-90-66-62-84(16)54-30-46-76(8)38-22-34-72(4)42-26-50-80(12)57-59-81(13)51-27-43-73(5)35-23-39-77(9)47-31-55-85(17)63-67-91-87/h80,87-88H,3-11,13-70H2,1-2,12H3/t80?,87-,88-/m0/s1
InChIKeyRJJZBPRMCCVISV-LJQHFWLASA-N
MW1268.13 g/mol
LogP27.77
Rot. Bonds2

About trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane

trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane (PubChem CID 89275822) has the molecular formula C88H146O4 and a molecular weight of 1268.13 g/mol. Its IUPAC name is trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane.

Molecular Properties

Compound Nametrans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane
PubChem CID89275822
Molecular FormulaC88H146O4
Molecular Weight1268.13 g/mol
Exact Mass1267.12
IUPAC Nametrans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane
SMILESC=C1CCCC(=C)CCCC(=C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCC1
InChIInChI=1S/C88H146O4/c1-19-87-69-89-65-61-83(15)53-29-45-75(7)37-21-33-71(3)41-25-49-79(11)58-60-82(14)52-28-44-74(6)36-24-40-78(10)48-32-56-86(18)64-68-92-88(20-2)70-90-66-62-84(16)54-30-46-76(8)38-22-34-72(4)42-26-50-80(12)57-59-81(13)51-27-43-73(5)35-23-39-77(9)47-31-55-85(17)63-67-91-87/h80,87-88H,3-11,13-70H2,1-2,12H3/t80?,87-,88-/m0/s1
InChIKeyRJJZBPRMCCVISV-LJQHFWLASA-N
XLogP27.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.13
LogP ≤ 527.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane?
The IUPAC name of trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane (CID 89275822) is trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane.
What is the SMILES notation for trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane?
The canonical SMILES for trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane is C=C1CCCC(=C)CCCC(=C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)CCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCO[C@@H](CC)COCCC(=C)CCC1.
What is the InChIKey of trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane?
The InChIKey is RJJZBPRMCCVISV-LJQHFWLASA-N. The full InChI is InChI=1S/C88H146O4/c1-19-87-69-89-65-61-83(15)53-29-45-75(7)37-21-33-71(3)41-25-49-79(11)58-60-82(14)52-28-44-74(6)36-24-40-78(10)48-32-56-86(18)64-68-92-88(20-2)70-90-66-62-84(16)54-30-46-76(8)38-22-34-72(4)42-26-50-80(12)57-59-81(13)51-27-43-73(5)35-23-39-77(9)47-31-55-85(17)63-67-91-87/h80,87-88H,3-11,13-70H2,1-2,12H3/t80?,87-,88-/m0/s1.
What are the key properties of trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane?
trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane has a molecular weight of 1268.13 g/mol, XLogP of 27.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,38S)-2,38-diethyl-19-methyl-7,11,15,22,26,30,34,43,47,51,55,58,62,66,70-pentadecamethylidene-1,4,37,40-tetraoxacyclodoheptacontane is sourced from PubChem (CID 89275822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).