dioctyl 4-methylicosanedioate

C37H72O4 — CID 87117346

IUPACdioctyl 4-methylicosanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C37H72O4/c1-4-6-8-10-23-27-33-40-36(38)30-26-22-20-18-16-14-12-13-15-17-19-21-25-29-35(3)31-32-37(39)41-34-28-24-11-9-7-5-2/h35H,4-34H2,1-3H3
InChIKeyAIFUOSZQIRVAAV-UHFFFAOYSA-N
MW580.98 g/mol
LogP12.06
Rot. Bonds33

About dioctyl 4-methylicosanedioate

dioctyl 4-methylicosanedioate (PubChem CID 87117346) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is dioctyl 4-methylicosanedioate.

Molecular Properties

Compound Namedioctyl 4-methylicosanedioate
PubChem CID87117346
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Namedioctyl 4-methylicosanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C37H72O4/c1-4-6-8-10-23-27-33-40-36(38)30-26-22-20-18-16-14-12-13-15-17-19-21-25-29-35(3)31-32-37(39)41-34-28-24-11-9-7-5-2/h35H,4-34H2,1-3H3
InChIKeyAIFUOSZQIRVAAV-UHFFFAOYSA-N
XLogP12.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.06
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-methyloctadecanedioate
CID 87117142
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-methylicosanedioate?
The IUPAC name of dioctyl 4-methylicosanedioate (CID 87117346) is dioctyl 4-methylicosanedioate.
What is the SMILES notation for dioctyl 4-methylicosanedioate?
The canonical SMILES for dioctyl 4-methylicosanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 4-methylicosanedioate?
The InChIKey is AIFUOSZQIRVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-4-6-8-10-23-27-33-40-36(38)30-26-22-20-18-16-14-12-13-15-17-19-21-25-29-35(3)31-32-37(39)41-34-28-24-11-9-7-5-2/h35H,4-34H2,1-3H3.
What are the key properties of dioctyl 4-methylicosanedioate?
dioctyl 4-methylicosanedioate has a molecular weight of 580.98 g/mol, XLogP of 12.06, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-methylicosanedioate is sourced from PubChem (CID 87117346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).