2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate

C22H38O13 — CID 159300101

IUPAC2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
SMILESCC(=O)OCCOCC(COCC(COCCOC(C)=O)OCCOC(C)=O)OCCOC(C)=O
InChIInChI=1S/C22H38O13/c1-17(23)30-7-5-27-13-21(34-11-9-32-19(3)25)15-29-16-22(35-12-10-33-20(4)26)14-28-6-8-31-18(2)24/h21-22H,5-16H2,1-4H3
InChIKeyCQVHZYYMKCDHSC-UHFFFAOYSA-N
MW510.53 g/mol
LogP0.06
Rot. Bonds22

About 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate

2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate (PubChem CID 159300101) has the molecular formula C22H38O13 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
PubChem CID159300101
Molecular FormulaC22H38O13
Molecular Weight510.53 g/mol
Exact Mass510.23
IUPAC Name2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
SMILESCC(=O)OCCOCC(COCC(COCCOC(C)=O)OCCOC(C)=O)OCCOC(C)=O
InChIInChI=1S/C22H38O13/c1-17(23)30-7-5-27-13-21(34-11-9-32-19(3)25)15-29-16-22(35-12-10-33-20(4)26)14-28-6-8-31-18(2)24/h21-22H,5-16H2,1-4H3
InChIKeyCQVHZYYMKCDHSC-UHFFFAOYSA-N
XLogP0.06
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate?
The IUPAC name of 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate (CID 159300101) is 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate.
What is the SMILES notation for 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate?
The canonical SMILES for 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate is CC(=O)OCCOCC(COCC(COCCOC(C)=O)OCCOC(C)=O)OCCOC(C)=O.
What is the InChIKey of 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate?
The InChIKey is CQVHZYYMKCDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O13/c1-17(23)30-7-5-27-13-21(34-11-9-32-19(3)25)15-29-16-22(35-12-10-33-20(4)26)14-28-6-8-31-18(2)24/h21-22H,5-16H2,1-4H3.
What are the key properties of 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate?
2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate has a molecular weight of 510.53 g/mol, XLogP of 0.06, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate is sourced from PubChem (CID 159300101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).