2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate

C29H58O4 — CID 87784440

IUPAC2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCCOCCO
InChIInChI=1S/C29H58O4/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-29(31)33-26-25-32-24-23-30/h28,30H,3-27H2,1-2H3
InChIKeyGTWPXGGSDLIIBV-UHFFFAOYSA-N
MW470.78 g/mol
LogP8.39
Rot. Bonds27

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

2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate (PubChem CID 87784440) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
PubChem CID87784440
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCCOCCO
InChIInChI=1S/C29H58O4/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-29(31)33-26-25-32-24-23-30/h28,30H,3-27H2,1-2H3
InChIKeyGTWPXGGSDLIIBV-UHFFFAOYSA-N
XLogP8.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 58.39
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-octyltridecanoate
CID 87784526
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-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
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-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate (CID 87784440) is 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate?
The InChIKey is GTWPXGGSDLIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O4/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-29(31)33-26-25-32-24-23-30/h28,30H,3-27H2,1-2H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate?
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate has a molecular weight of 470.78 g/mol, XLogP of 8.39, 27 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-decylpentadecanoate is sourced from PubChem (CID 87784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).