2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid

C26H50O4 — CID 174745369

IUPAC2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
SMILESCCC(CC(C)C)(C(=O)O)C(CCCCCCCCCCCCC(=O)O)CC(C)C
InChIInChI=1S/C26H50O4/c1-6-26(25(29)30,20-22(4)5)23(19-21(2)3)17-15-13-11-9-7-8-10-12-14-16-18-24(27)28/h21-23H,6-20H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyBUSJNYZIQGFPQQ-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.94
Rot. Bonds20

About 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid

2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid (PubChem CID 174745369) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid.

Molecular Properties

Compound Name2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
PubChem CID174745369
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
SMILESCCC(CC(C)C)(C(=O)O)C(CCCCCCCCCCCCC(=O)O)CC(C)C
InChIInChI=1S/C26H50O4/c1-6-26(25(29)30,20-22(4)5)23(19-21(2)3)17-15-13-11-9-7-8-10-12-14-16-18-24(27)28/h21-23H,6-20H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyBUSJNYZIQGFPQQ-UHFFFAOYSA-N
XLogP7.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.94
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-ethylhexadecanedioic acid
CID 174745353
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
16-methylheptadecanoic acid
CID 87200881
2,3-diethyl-2-methylhexadecanedioic acid
CID 174745246
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid?
The IUPAC name of 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid (CID 174745369) is 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid.
What is the SMILES notation for 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid?
The canonical SMILES for 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid is CCC(CC(C)C)(C(=O)O)C(CCCCCCCCCCCCC(=O)O)CC(C)C.
What is the InChIKey of 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid?
The InChIKey is BUSJNYZIQGFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-6-26(25(29)30,20-22(4)5)23(19-21(2)3)17-15-13-11-9-7-8-10-12-14-16-18-24(27)28/h21-23H,6-20H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid?
2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid has a molecular weight of 426.68 g/mol, XLogP of 7.94, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid is sourced from PubChem (CID 174745369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).