bis(2-oxopropanoyloxymethyl) undecanedioate

C19H28O10 — CID 141068875

IUPACbis(2-oxopropanoyloxymethyl) undecanedioate
SMILESCC(=O)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)=O
InChIInChI=1S/C19H28O10/c1-14(20)18(24)28-12-26-16(22)10-8-6-4-3-5-7-9-11-17(23)27-13-29-19(25)15(2)21/h3-13H2,1-2H3
InChIKeySIYMUIXWKIEMGK-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.76
Rot. Bonds16

About bis(2-oxopropanoyloxymethyl) undecanedioate

bis(2-oxopropanoyloxymethyl) undecanedioate (PubChem CID 141068875) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is bis(2-oxopropanoyloxymethyl) undecanedioate.

Molecular Properties

Compound Namebis(2-oxopropanoyloxymethyl) undecanedioate
PubChem CID141068875
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Namebis(2-oxopropanoyloxymethyl) undecanedioate
SMILESCC(=O)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)=O
InChIInChI=1S/C19H28O10/c1-14(20)18(24)28-12-26-16(22)10-8-6-4-3-5-7-9-11-17(23)27-13-29-19(25)15(2)21/h3-13H2,1-2H3
InChIKeySIYMUIXWKIEMGK-UHFFFAOYSA-N
XLogP1.76
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(propanoyloxymethyl) heptanedioate
CID 90973893
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
bis(methoxycarbonyloxymethyl) nonanedioate
CID 90912615
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
diethyl icosanedioate
CID 5058538
8-oxo-8-(propanoyloxymethoxy)octanoic acid
CID 151773737
azane;6-(5-carboxypentanoyloxymethoxy)-6-oxohexanoic acid
CID 173386370
acetyloxymethyl 4-aminobutanoate
CID 143907258
diethyl hexanedioate
CID 160747628
6-methoxyhexanoyloxymethyl 6-hydroxyhexanoate
CID 170088315
sodium;diethyl decanedioate;hydride
CID 173076435
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349

Frequently Asked Questions

What is the IUPAC name of bis(2-oxopropanoyloxymethyl) undecanedioate?
The IUPAC name of bis(2-oxopropanoyloxymethyl) undecanedioate (CID 141068875) is bis(2-oxopropanoyloxymethyl) undecanedioate.
What is the SMILES notation for bis(2-oxopropanoyloxymethyl) undecanedioate?
The canonical SMILES for bis(2-oxopropanoyloxymethyl) undecanedioate is CC(=O)C(=O)OCOC(=O)CCCCCCCCCC(=O)OCOC(=O)C(C)=O.
What is the InChIKey of bis(2-oxopropanoyloxymethyl) undecanedioate?
The InChIKey is SIYMUIXWKIEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O10/c1-14(20)18(24)28-12-26-16(22)10-8-6-4-3-5-7-9-11-17(23)27-13-29-19(25)15(2)21/h3-13H2,1-2H3.
What are the key properties of bis(2-oxopropanoyloxymethyl) undecanedioate?
bis(2-oxopropanoyloxymethyl) undecanedioate has a molecular weight of 416.42 g/mol, XLogP of 1.76, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxopropanoyloxymethyl) undecanedioate is sourced from PubChem (CID 141068875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).