dioctyl 2-methylnonadecanedioate

C36H70O4 — CID 87117577

IUPACdioctyl 2-methylnonadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C36H70O4/c1-4-6-8-10-24-28-32-39-35(37)31-27-23-21-19-17-15-13-12-14-16-18-20-22-26-30-34(3)36(38)40-33-29-25-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyZZULLHMBUOLAOB-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.67
Rot. Bonds32

About dioctyl 2-methylnonadecanedioate

dioctyl 2-methylnonadecanedioate (PubChem CID 87117577) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is dioctyl 2-methylnonadecanedioate.

Molecular Properties

Compound Namedioctyl 2-methylnonadecanedioate
PubChem CID87117577
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Namedioctyl 2-methylnonadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C36H70O4/c1-4-6-8-10-24-28-32-39-35(37)31-27-23-21-19-17-15-13-12-14-16-18-20-22-26-30-34(3)36(38)40-33-29-25-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyZZULLHMBUOLAOB-UHFFFAOYSA-N
XLogP11.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.67
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

diheptyl 2-methyltridecanedioate
CID 87116309
dibutyl 2-methyldodecanedioate
CID 87116818
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-methylnonadecanedioate?
The IUPAC name of dioctyl 2-methylnonadecanedioate (CID 87117577) is dioctyl 2-methylnonadecanedioate.
What is the SMILES notation for dioctyl 2-methylnonadecanedioate?
The canonical SMILES for dioctyl 2-methylnonadecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-methylnonadecanedioate?
The InChIKey is ZZULLHMBUOLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-4-6-8-10-24-28-32-39-35(37)31-27-23-21-19-17-15-13-12-14-16-18-20-22-26-30-34(3)36(38)40-33-29-25-11-9-7-5-2/h34H,4-33H2,1-3H3.
What are the key properties of dioctyl 2-methylnonadecanedioate?
dioctyl 2-methylnonadecanedioate has a molecular weight of 566.95 g/mol, XLogP of 11.67, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-methylnonadecanedioate is sourced from PubChem (CID 87117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).