2,3-dibutyl-2-ethylhexadecanedioic acid

C26H50O4 — CID 174745353

IUPAC2,3-dibutyl-2-ethylhexadecanedioic acid
SMILESCCCCC(CCCCCCCCCCCCC(=O)O)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-19-23(26(6-3,25(29)30)22-8-5-2)20-17-15-13-11-9-10-12-14-16-18-21-24(27)28/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXKEXOTFQSMKZSB-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.23
Rot. Bonds22

About 2,3-dibutyl-2-ethylhexadecanedioic acid

2,3-dibutyl-2-ethylhexadecanedioic acid (PubChem CID 174745353) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2,3-dibutyl-2-ethylhexadecanedioic acid.

Molecular Properties

Compound Name2,3-dibutyl-2-ethylhexadecanedioic acid
PubChem CID174745353
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2,3-dibutyl-2-ethylhexadecanedioic acid
SMILESCCCCC(CCCCCCCCCCCCC(=O)O)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C26H50O4/c1-4-7-19-23(26(6-3,25(29)30)22-8-5-2)20-17-15-13-11-9-10-12-14-16-18-21-24(27)28/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXKEXOTFQSMKZSB-UHFFFAOYSA-N
XLogP8.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
CID 174745369
3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
7-aminoundecanoic acid
CID 87457372
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
21-hydroxypentacosanoic acid
CID 169277058
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
2,3-diethyl-2-methylhexadecanedioic acid
CID 174745246

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-2-ethylhexadecanedioic acid?
The IUPAC name of 2,3-dibutyl-2-ethylhexadecanedioic acid (CID 174745353) is 2,3-dibutyl-2-ethylhexadecanedioic acid.
What is the SMILES notation for 2,3-dibutyl-2-ethylhexadecanedioic acid?
The canonical SMILES for 2,3-dibutyl-2-ethylhexadecanedioic acid is CCCCC(CCCCCCCCCCCCC(=O)O)C(CC)(CCCC)C(=O)O.
What is the InChIKey of 2,3-dibutyl-2-ethylhexadecanedioic acid?
The InChIKey is XKEXOTFQSMKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-19-23(26(6-3,25(29)30)22-8-5-2)20-17-15-13-11-9-10-12-14-16-18-21-24(27)28/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2,3-dibutyl-2-ethylhexadecanedioic acid?
2,3-dibutyl-2-ethylhexadecanedioic acid has a molecular weight of 426.68 g/mol, XLogP of 8.23, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-2-ethylhexadecanedioic acid is sourced from PubChem (CID 174745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).