dibutyl 2-ethylnonadecanedioate

C29H56O4 — CID 87116783

IUPACdibutyl 2-ethylnonadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCCC(CC)C(=O)OCCCC
InChIInChI=1S/C29H56O4/c1-4-7-25-32-28(30)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-27(6-3)29(31)33-26-8-5-2/h27H,4-26H2,1-3H3
InChIKeyAOFUKWLUDHYTJS-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.94
Rot. Bonds25

About dibutyl 2-ethylnonadecanedioate

dibutyl 2-ethylnonadecanedioate (PubChem CID 87116783) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is dibutyl 2-ethylnonadecanedioate.

Molecular Properties

Compound Namedibutyl 2-ethylnonadecanedioate
PubChem CID87116783
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namedibutyl 2-ethylnonadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCCC(CC)C(=O)OCCCC
InChIInChI=1S/C29H56O4/c1-4-7-25-32-28(30)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-27(6-3)29(31)33-26-8-5-2/h27H,4-26H2,1-3H3
InChIKeyAOFUKWLUDHYTJS-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.94
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 2-ethylpentadecanedioate
CID 87116486
dibutyl 2-octyldecanedioate
CID 126512555
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275
bis(5-methylhexyl) 2-ethylheptadecanedioate
CID 87117297
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
bis(10-methylundecyl) 2-ethylhexanedioate
CID 141285413
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-ethylnonadecanedioate?
The IUPAC name of dibutyl 2-ethylnonadecanedioate (CID 87116783) is dibutyl 2-ethylnonadecanedioate.
What is the SMILES notation for dibutyl 2-ethylnonadecanedioate?
The canonical SMILES for dibutyl 2-ethylnonadecanedioate is CCCCOC(=O)CCCCCCCCCCCCCCCCC(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-ethylnonadecanedioate?
The InChIKey is AOFUKWLUDHYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-7-25-32-28(30)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-27(6-3)29(31)33-26-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of dibutyl 2-ethylnonadecanedioate?
dibutyl 2-ethylnonadecanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.94, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-ethylnonadecanedioate is sourced from PubChem (CID 87116783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).