2,3-diethyl-2-methylhexadecanedioic acid

C21H40O4 — CID 174745246

IUPAC2,3-diethyl-2-methylhexadecanedioic acid
SMILESCCC(CCCCCCCCCCCCC(=O)O)C(C)(CC)C(=O)O
InChIInChI=1S/C21H40O4/c1-4-18(21(3,5-2)20(24)25)16-14-12-10-8-6-7-9-11-13-15-17-19(22)23/h18H,4-17H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOBYKMBHKYFMLBZ-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.28
Rot. Bonds17

About 2,3-diethyl-2-methylhexadecanedioic acid

2,3-diethyl-2-methylhexadecanedioic acid (PubChem CID 174745246) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2,3-diethyl-2-methylhexadecanedioic acid.

Molecular Properties

Compound Name2,3-diethyl-2-methylhexadecanedioic acid
PubChem CID174745246
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2,3-diethyl-2-methylhexadecanedioic acid
SMILESCCC(CCCCCCCCCCCCC(=O)O)C(C)(CC)C(=O)O
InChIInChI=1S/C21H40O4/c1-4-18(21(3,5-2)20(24)25)16-14-12-10-8-6-7-9-11-13-15-17-19(22)23/h18H,4-17H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOBYKMBHKYFMLBZ-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.28
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

3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
2-ethylhexadecanedioic acid
CID 88785674
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
15-hydroxyheptadecanoic acid
CID 14454507
(18R)-18-methylicosanoic acid
CID 71587706
azane;7-ethyloctadecanedioic acid
CID 173365453
27-hydroxynonacosanoic acid
CID 169277027
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2-methylhexadecanedioic acid?
The IUPAC name of 2,3-diethyl-2-methylhexadecanedioic acid (CID 174745246) is 2,3-diethyl-2-methylhexadecanedioic acid.
What is the SMILES notation for 2,3-diethyl-2-methylhexadecanedioic acid?
The canonical SMILES for 2,3-diethyl-2-methylhexadecanedioic acid is CCC(CCCCCCCCCCCCC(=O)O)C(C)(CC)C(=O)O.
What is the InChIKey of 2,3-diethyl-2-methylhexadecanedioic acid?
The InChIKey is OBYKMBHKYFMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-18(21(3,5-2)20(24)25)16-14-12-10-8-6-7-9-11-13-15-17-19(22)23/h18H,4-17H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2,3-diethyl-2-methylhexadecanedioic acid?
2,3-diethyl-2-methylhexadecanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 6.28, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2-methylhexadecanedioic acid is sourced from PubChem (CID 174745246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).