bis(2,2-dimethylpropanoyloxymethyl) undecanedioate

C23H40O8 — CID 91593861

IUPACbis(2,2-dimethylpropanoyloxymethyl) undecanedioate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H40O8/c1-22(2,3)20(26)30-16-28-18(24)14-12-10-8-7-9-11-13-15-19(25)29-17-31-21(27)23(4,5)6/h7-17H2,1-6H3
InChIKeyAWBUYSGVIACHOM-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.68
Rot. Bonds14

About bis(2,2-dimethylpropanoyloxymethyl) undecanedioate

bis(2,2-dimethylpropanoyloxymethyl) undecanedioate (PubChem CID 91593861) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is bis(2,2-dimethylpropanoyloxymethyl) undecanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropanoyloxymethyl) undecanedioate
PubChem CID91593861
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Namebis(2,2-dimethylpropanoyloxymethyl) undecanedioate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H40O8/c1-22(2,3)20(26)30-16-28-18(24)14-12-10-8-7-9-11-13-15-19(25)29-17-31-21(27)23(4,5)6/h7-17H2,1-6H3
InChIKeyAWBUYSGVIACHOM-UHFFFAOYSA-N
XLogP4.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
bis(propanoyloxymethyl) heptanedioate
CID 90973893
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
CID 90394266
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
bis(2-oxopropanoyloxymethyl) undecanedioate
CID 141068875
bis(methoxycarbonyloxymethyl) nonanedioate
CID 90912615
6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
CID 59391824
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
CID 11546635

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) undecanedioate?
The IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) undecanedioate (CID 91593861) is bis(2,2-dimethylpropanoyloxymethyl) undecanedioate.
What is the SMILES notation for bis(2,2-dimethylpropanoyloxymethyl) undecanedioate?
The canonical SMILES for bis(2,2-dimethylpropanoyloxymethyl) undecanedioate is CC(C)(C)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropanoyloxymethyl) undecanedioate?
The InChIKey is AWBUYSGVIACHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8/c1-22(2,3)20(26)30-16-28-18(24)14-12-10-8-7-9-11-13-15-19(25)29-17-31-21(27)23(4,5)6/h7-17H2,1-6H3.
What are the key properties of bis(2,2-dimethylpropanoyloxymethyl) undecanedioate?
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate has a molecular weight of 444.57 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropanoyloxymethyl) undecanedioate is sourced from PubChem (CID 91593861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).