2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate

C18H32O12 — CID 164738437

IUPAC2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCOCC(COCCOC(=O)C(C)O)OCCOC(=O)C(C)O
InChIInChI=1S/C18H32O12/c1-12(19)16(22)28-6-4-25-10-15(27-8-9-30-18(24)14(3)21)11-26-5-7-29-17(23)13(2)20/h12-15,19-21H,4-11H2,1-3H3
InChIKeyLSPNBPDVQMZNPU-UHFFFAOYSA-N
MW440.44 g/mol
LogP-1.82
Rot. Bonds17

About 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate

2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate (PubChem CID 164738437) has the molecular formula C18H32O12 and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate
PubChem CID164738437
Molecular FormulaC18H32O12
Molecular Weight440.44 g/mol
Exact Mass440.19
IUPAC Name2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCOCC(COCCOC(=O)C(C)O)OCCOC(=O)C(C)O
InChIInChI=1S/C18H32O12/c1-12(19)16(22)28-6-4-25-10-15(27-8-9-30-18(24)14(3)21)11-26-5-7-29-17(23)13(2)20/h12-15,19-21H,4-11H2,1-3H3
InChIKeyLSPNBPDVQMZNPU-UHFFFAOYSA-N
XLogP-1.82
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate?
The IUPAC name of 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate (CID 164738437) is 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate?
The canonical SMILES for 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate is CC(O)C(=O)OCCOCC(COCCOC(=O)C(C)O)OCCOC(=O)C(C)O.
What is the InChIKey of 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate?
The InChIKey is LSPNBPDVQMZNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O12/c1-12(19)16(22)28-6-4-25-10-15(27-8-9-30-18(24)14(3)21)11-26-5-7-29-17(23)13(2)20/h12-15,19-21H,4-11H2,1-3H3.
What are the key properties of 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate?
2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate has a molecular weight of 440.44 g/mol, XLogP of -1.82, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 164738437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).