dioctyl 4-methyloctadecanedioate

C35H68O4 — CID 87117142

IUPACdioctyl 4-methyloctadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C35H68O4/c1-4-6-8-10-21-25-31-38-34(36)28-24-20-18-16-14-12-13-15-17-19-23-27-33(3)29-30-35(37)39-32-26-22-11-9-7-5-2/h33H,4-32H2,1-3H3
InChIKeyWWFMLKGUXFPUSX-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.28
Rot. Bonds31

About dioctyl 4-methyloctadecanedioate

dioctyl 4-methyloctadecanedioate (PubChem CID 87117142) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is dioctyl 4-methyloctadecanedioate.

Molecular Properties

Compound Namedioctyl 4-methyloctadecanedioate
PubChem CID87117142
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Namedioctyl 4-methyloctadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C35H68O4/c1-4-6-8-10-21-25-31-38-34(36)28-24-20-18-16-14-12-13-15-17-19-23-27-33(3)29-30-35(37)39-32-26-22-11-9-7-5-2/h33H,4-32H2,1-3H3
InChIKeyWWFMLKGUXFPUSX-UHFFFAOYSA-N
XLogP11.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
nonyl 4-methyldodecanoate
CID 135391572
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
diheptyl 3-methyldodecanedioate
CID 87115928
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
bis(3-methyltetradecyl) hexanedioate
CID 177339640
4-methyloctyl octanoate
CID 177339666
dipropyl 4-methylpentadecanedioate
CID 87116184

Frequently Asked Questions

What is the IUPAC name of dioctyl 4-methyloctadecanedioate?
The IUPAC name of dioctyl 4-methyloctadecanedioate (CID 87117142) is dioctyl 4-methyloctadecanedioate.
What is the SMILES notation for dioctyl 4-methyloctadecanedioate?
The canonical SMILES for dioctyl 4-methyloctadecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 4-methyloctadecanedioate?
The InChIKey is WWFMLKGUXFPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-4-6-8-10-21-25-31-38-34(36)28-24-20-18-16-14-12-13-15-17-19-23-27-33(3)29-30-35(37)39-32-26-22-11-9-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of dioctyl 4-methyloctadecanedioate?
dioctyl 4-methyloctadecanedioate has a molecular weight of 552.93 g/mol, XLogP of 11.28, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-methyloctadecanedioate is sourced from PubChem (CID 87117142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).