2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid

C20H34O8 — CID 87661396

IUPAC2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
SMILESCC(C)(C)C(=O)OCC(CCCCCC(=O)O)(COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H34O8/c1-18(2,3)16(25)27-12-20(15(23)24,11-9-7-8-10-14(21)22)13-28-17(26)19(4,5)6/h7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyRDULVPPVEVSCLT-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.27
Rot. Bonds11

About 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid

2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid (PubChem CID 87661396) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
PubChem CID87661396
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
SMILESCC(C)(C)C(=O)OCC(CCCCCC(=O)O)(COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H34O8/c1-18(2,3)16(25)27-12-20(15(23)24,11-9-7-8-10-14(21)22)13-28-17(26)19(4,5)6/h7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyRDULVPPVEVSCLT-UHFFFAOYSA-N
XLogP3.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.27
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-(2,2-dimethylpropanoyloxy)ethyl]undecanedioic acid
CID 87661349
2,2-bis(hexanoyloxymethyl)nonanedioic acid
CID 87662138
2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
CID 87662267
diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-bis(benzoyloxymethyl)heptanedioic acid
CID 69024076

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid?
The IUPAC name of 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid (CID 87661396) is 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid.
What is the SMILES notation for 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid?
The canonical SMILES for 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid is CC(C)(C)C(=O)OCC(CCCCCC(=O)O)(COC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid?
The InChIKey is RDULVPPVEVSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-18(2,3)16(25)27-12-20(15(23)24,11-9-7-8-10-14(21)22)13-28-17(26)19(4,5)6/h7-13H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid?
2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 3.27, 11 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-dimethylpropanoyloxymethyl)octanedioic acid is sourced from PubChem (CID 87661396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).