3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate

C29H58O5 — CID 155411246

IUPAC3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCC(C)OC
InChIInChI=1S/C29H58O5/c1-5-7-9-11-13-14-16-18-20-28(19-17-15-12-10-8-6-2)21-22-34-29(30)26-33-24-23-32-25-27(3)31-4/h27-28H,5-26H2,1-4H3
InChIKeyUIUXXUWVHTUJHH-UHFFFAOYSA-N
MW486.78 g/mol
LogP7.89
Rot. Bonds27

About 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate

3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate (PubChem CID 155411246) has the molecular formula C29H58O5 and a molecular weight of 486.78 g/mol. Its IUPAC name is 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate.

Molecular Properties

Compound Name3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate
PubChem CID155411246
Molecular FormulaC29H58O5
Molecular Weight486.78 g/mol
Exact Mass486.43
IUPAC Name3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCC(C)OC
InChIInChI=1S/C29H58O5/c1-5-7-9-11-13-14-16-18-20-28(19-17-15-12-10-8-6-2)21-22-34-29(30)26-33-24-23-32-25-27(3)31-4/h27-28H,5-26H2,1-4H3
InChIKeyUIUXXUWVHTUJHH-UHFFFAOYSA-N
XLogP7.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
3-methoxybutyl nonanoate
CID 91752113
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098

Frequently Asked Questions

What is the IUPAC name of 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate?
The IUPAC name of 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate (CID 155411246) is 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate.
What is the SMILES notation for 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate?
The canonical SMILES for 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate is CCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCC(C)OC.
What is the InChIKey of 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate?
The InChIKey is UIUXXUWVHTUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O5/c1-5-7-9-11-13-14-16-18-20-28(19-17-15-12-10-8-6-2)21-22-34-29(30)26-33-24-23-32-25-27(3)31-4/h27-28H,5-26H2,1-4H3.
What are the key properties of 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate?
3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate has a molecular weight of 486.78 g/mol, XLogP of 7.89, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate is sourced from PubChem (CID 155411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).