2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid

C20H38O4 — CID 23347738

IUPAC2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
SMILESCCCCC(CC)(C(=O)O)C(C)C(C)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C20H38O4/c1-7-11-13-19(9-3,17(21)22)15(5)16(6)20(10-4,18(23)24)14-12-8-2/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyQBSWVRJYFCWMMA-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.60
Rot. Bonds13

About 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid

2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid (PubChem CID 23347738) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid.

Molecular Properties

Compound Name2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
PubChem CID23347738
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
SMILESCCCCC(CC)(C(=O)O)C(C)C(C)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C20H38O4/c1-7-11-13-19(9-3,17(21)22)15(5)16(6)20(10-4,18(23)24)14-12-8-2/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyQBSWVRJYFCWMMA-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-bromoethyl)-2-ethylhexanoic acid
CID 174300584
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CID 106488461
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CID 91044194
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid?
The IUPAC name of 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid (CID 23347738) is 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid.
What is the SMILES notation for 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid?
The canonical SMILES for 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid is CCCCC(CC)(C(=O)O)C(C)C(C)C(CC)(CCCC)C(=O)O.
What is the InChIKey of 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid?
The InChIKey is QBSWVRJYFCWMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-11-13-19(9-3,17(21)22)15(5)16(6)20(10-4,18(23)24)14-12-8-2/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid?
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid is sourced from PubChem (CID 23347738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).