2,2-bis(2-ethylbutyl)dodecanedioic acid

C24H46O4 — CID 87567493

IUPAC2,2-bis(2-ethylbutyl)dodecanedioic acid
SMILESCCC(CC)CC(CCCCCCCCCC(=O)O)(CC(CC)CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-5-20(6-2)18-24(23(27)28,19-21(7-3)8-4)17-15-13-11-9-10-12-14-16-22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGTIOWVCTQBLPQW-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.31
Rot. Bonds19

About 2,2-bis(2-ethylbutyl)dodecanedioic acid

2,2-bis(2-ethylbutyl)dodecanedioic acid (PubChem CID 87567493) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2,2-bis(2-ethylbutyl)dodecanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-ethylbutyl)dodecanedioic acid
PubChem CID87567493
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2,2-bis(2-ethylbutyl)dodecanedioic acid
SMILESCCC(CC)CC(CCCCCCCCCC(=O)O)(CC(CC)CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-5-20(6-2)18-24(23(27)28,19-21(7-3)8-4)17-15-13-11-9-10-12-14-16-22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGTIOWVCTQBLPQW-UHFFFAOYSA-N
XLogP7.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.31
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

2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-didecylheptanedioic acid
CID 123371306
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2-ethyl-2-propylnonanedioic acid
CID 162230582
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
CID 91415468

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-ethylbutyl)dodecanedioic acid?
The IUPAC name of 2,2-bis(2-ethylbutyl)dodecanedioic acid (CID 87567493) is 2,2-bis(2-ethylbutyl)dodecanedioic acid.
What is the SMILES notation for 2,2-bis(2-ethylbutyl)dodecanedioic acid?
The canonical SMILES for 2,2-bis(2-ethylbutyl)dodecanedioic acid is CCC(CC)CC(CCCCCCCCCC(=O)O)(CC(CC)CC)C(=O)O.
What is the InChIKey of 2,2-bis(2-ethylbutyl)dodecanedioic acid?
The InChIKey is GTIOWVCTQBLPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-20(6-2)18-24(23(27)28,19-21(7-3)8-4)17-15-13-11-9-10-12-14-16-22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2,2-bis(2-ethylbutyl)dodecanedioic acid?
2,2-bis(2-ethylbutyl)dodecanedioic acid has a molecular weight of 398.63 g/mol, XLogP of 7.31, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-ethylbutyl)dodecanedioic acid is sourced from PubChem (CID 87567493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).