2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid

C25H44O8 — CID 87661349

IUPAC2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid
SMILESCC(C)(C)C(=O)OCCC(CCCCCCCCC(=O)O)(CCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H44O8/c1-23(2,3)21(30)32-17-15-25(20(28)29,16-18-33-22(31)24(4,5)6)14-12-10-8-7-9-11-13-19(26)27/h7-18H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyHSJZUTZTWIPWAD-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.22
Rot. Bonds16

About 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid

2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid (PubChem CID 87661349) has the molecular formula C25H44O8 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid
PubChem CID87661349
Molecular FormulaC25H44O8
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid
SMILESCC(C)(C)C(=O)OCCC(CCCCCCCCC(=O)O)(CCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H44O8/c1-23(2,3)21(30)32-17-15-25(20(28)29,16-18-33-22(31)24(4,5)6)14-12-10-8-7-9-11-13-19(26)27/h7-18H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyHSJZUTZTWIPWAD-UHFFFAOYSA-N
XLogP5.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
CID 87661396
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-bis(2-hydroxyethyl)tridecanedioic acid
CID 87535723
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid?
The IUPAC name of 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid (CID 87661349) is 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid.
What is the SMILES notation for 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid?
The canonical SMILES for 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid is CC(C)(C)C(=O)OCCC(CCCCCCCCC(=O)O)(CCOC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid?
The InChIKey is HSJZUTZTWIPWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8/c1-23(2,3)21(30)32-17-15-25(20(28)29,16-18-33-22(31)24(4,5)6)14-12-10-8-7-9-11-13-19(26)27/h7-18H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid?
2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid has a molecular weight of 472.62 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid is sourced from PubChem (CID 87661349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).