tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate

C58H110O8 — CID 141394509

IUPACtetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate
SMILESCC(C)CCCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCCCC(C)C)C(C)C(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C58H110O8/c1-48(2)38-30-22-14-10-18-26-34-42-63-55(59)47-53(57(61)65-44-36-28-20-12-16-24-32-40-50(5)6)46-54(58(62)66-45-37-29-21-13-17-25-33-41-51(7)8)52(9)56(60)64-43-35-27-19-11-15-23-31-39-49(3)4/h48-54H,10-47H2,1-9H3
InChIKeyWHCUZPRRAVALSY-UHFFFAOYSA-N
MW935.51 g/mol
LogP16.92
Rot. Bonds48

About tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate

tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate (PubChem CID 141394509) has the molecular formula C58H110O8 and a molecular weight of 935.51 g/mol. Its IUPAC name is tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate
PubChem CID141394509
Molecular FormulaC58H110O8
Molecular Weight935.51 g/mol
Exact Mass934.82
IUPAC Nametetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate
SMILESCC(C)CCCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCCCC(C)C)C(C)C(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C58H110O8/c1-48(2)38-30-22-14-10-18-26-34-42-63-55(59)47-53(57(61)65-44-36-28-20-12-16-24-32-40-50(5)6)46-54(58(62)66-45-37-29-21-13-17-25-33-41-51(7)8)52(9)56(60)64-43-35-27-19-11-15-23-31-39-49(3)4/h48-54H,10-47H2,1-9H3
InChIKeyWHCUZPRRAVALSY-UHFFFAOYSA-N
XLogP16.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.51
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
CID 175283951
bis(6-methylheptyl) propanedioate
CID 141192474
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(5-methylhexyl) 2,3-dimethylhexadecanedioate
CID 87116908
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(5-methylhexyl) nonanedioate
CID 134283781
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(6-methylheptyl) undecanedioate
CID 141305471

Frequently Asked Questions

What is the IUPAC name of tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate (CID 141394509) is tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate is CC(C)CCCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCCCC(C)C)C(C)C(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate?
The InChIKey is WHCUZPRRAVALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110O8/c1-48(2)38-30-22-14-10-18-26-34-42-63-55(59)47-53(57(61)65-44-36-28-20-12-16-24-32-40-50(5)6)46-54(58(62)66-45-37-29-21-13-17-25-33-41-51(7)8)52(9)56(60)64-43-35-27-19-11-15-23-31-39-49(3)4/h48-54H,10-47H2,1-9H3.
What are the key properties of tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate?
tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate has a molecular weight of 935.51 g/mol, XLogP of 16.92, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 141394509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).