dibutyl 2,3-diethylhexadecanedioate

C28H54O4 — CID 87116360

IUPACdibutyl 2,3-diethylhexadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(CC)C(CC)C(=O)OCCCC
InChIInChI=1S/C28H54O4/c1-5-9-23-31-27(29)22-20-18-16-14-12-11-13-15-17-19-21-25(7-3)26(8-4)28(30)32-24-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyAVPNNJINKLHZNM-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.41
Rot. Bonds23

About dibutyl 2,3-diethylhexadecanedioate

dibutyl 2,3-diethylhexadecanedioate (PubChem CID 87116360) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dibutyl 2,3-diethylhexadecanedioate.

Molecular Properties

Compound Namedibutyl 2,3-diethylhexadecanedioate
PubChem CID87116360
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedibutyl 2,3-diethylhexadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(CC)C(CC)C(=O)OCCCC
InChIInChI=1S/C28H54O4/c1-5-9-23-31-27(29)22-20-18-16-14-12-11-13-15-17-19-21-25(7-3)26(8-4)28(30)32-24-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyAVPNNJINKLHZNM-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.41
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-propan-2-ylhexadecanedioate
CID 87117361
dibutyl 2-ethylnonadecanedioate
CID 87116783
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
dibutyl 2,3-dimethylnonadecanedioate
CID 87117918
dibutyl heptadecanedioate
CID 87117348
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400
dibutyl 2-methyldodecanedioate
CID 87116818
dibutyl 2-octyldecanedioate
CID 126512555
butyl 10-methylundecanoate
CID 123469590

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-diethylhexadecanedioate?
The IUPAC name of dibutyl 2,3-diethylhexadecanedioate (CID 87116360) is dibutyl 2,3-diethylhexadecanedioate.
What is the SMILES notation for dibutyl 2,3-diethylhexadecanedioate?
The canonical SMILES for dibutyl 2,3-diethylhexadecanedioate is CCCCOC(=O)CCCCCCCCCCCCC(CC)C(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-diethylhexadecanedioate?
The InChIKey is AVPNNJINKLHZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-9-23-31-27(29)22-20-18-16-14-12-11-13-15-17-19-21-25(7-3)26(8-4)28(30)32-24-10-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of dibutyl 2,3-diethylhexadecanedioate?
dibutyl 2,3-diethylhexadecanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-diethylhexadecanedioate is sourced from PubChem (CID 87116360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).