dioctyl 2-ethylpentadecanedioate

C33H64O4 — CID 87116486

IUPACdioctyl 2-ethylpentadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCC(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C33H64O4/c1-4-7-9-11-21-25-29-36-32(34)28-24-20-18-16-14-13-15-17-19-23-27-31(6-3)33(35)37-30-26-22-12-10-8-5-2/h31H,4-30H2,1-3H3
InChIKeyMVKGNXXNOVMWBR-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.50
Rot. Bonds29

About dioctyl 2-ethylpentadecanedioate

dioctyl 2-ethylpentadecanedioate (PubChem CID 87116486) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is dioctyl 2-ethylpentadecanedioate.

Molecular Properties

Compound Namedioctyl 2-ethylpentadecanedioate
PubChem CID87116486
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Namedioctyl 2-ethylpentadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCC(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C33H64O4/c1-4-7-9-11-21-25-29-36-32(34)28-24-20-18-16-14-13-15-17-19-23-27-31(6-3)33(35)37-30-26-22-12-10-8-5-2/h31H,4-30H2,1-3H3
InChIKeyMVKGNXXNOVMWBR-UHFFFAOYSA-N
XLogP10.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.50
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

dibutyl 2-ethylnonadecanedioate
CID 87116783
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
bis(5-methylhexyl) 2-ethylheptadecanedioate
CID 87117297
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275
bis(10-methylundecyl) 2-ethylhexanedioate
CID 141285413
7-ethylhexadecyl hexanoate
CID 141147025
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-ethylpentadecanedioate?
The IUPAC name of dioctyl 2-ethylpentadecanedioate (CID 87116486) is dioctyl 2-ethylpentadecanedioate.
What is the SMILES notation for dioctyl 2-ethylpentadecanedioate?
The canonical SMILES for dioctyl 2-ethylpentadecanedioate is CCCCCCCCOC(=O)CCCCCCCCCCCCC(CC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-ethylpentadecanedioate?
The InChIKey is MVKGNXXNOVMWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-4-7-9-11-21-25-29-36-32(34)28-24-20-18-16-14-13-15-17-19-23-27-31(6-3)33(35)37-30-26-22-12-10-8-5-2/h31H,4-30H2,1-3H3.
What are the key properties of dioctyl 2-ethylpentadecanedioate?
dioctyl 2-ethylpentadecanedioate has a molecular weight of 524.87 g/mol, XLogP of 10.50, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-ethylpentadecanedioate is sourced from PubChem (CID 87116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).