2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate

C25H50O4 — CID 87784526

IUPAC2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCO
InChIInChI=1S/C25H50O4/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-25(27)29-22-21-28-20-19-26/h24,26H,3-23H2,1-2H3
InChIKeyKJJIDYZYHJASTP-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.83
Rot. Bonds23

About 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate

2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate (PubChem CID 87784526) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
PubChem CID87784526
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCO
InChIInChI=1S/C25H50O4/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-25(27)29-22-21-28-20-19-26/h24,26H,3-23H2,1-2H3
InChIKeyKJJIDYZYHJASTP-UHFFFAOYSA-N
XLogP6.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-propoxyethyl 3-octyltridecanoate
CID 23148822
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87784441
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate (CID 87784526) is 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate is CCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate?
The InChIKey is KJJIDYZYHJASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-25(27)29-22-21-28-20-19-26/h24,26H,3-23H2,1-2H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate?
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate has a molecular weight of 414.67 g/mol, XLogP of 6.83, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate is sourced from PubChem (CID 87784526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).