3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid

C16H30O5 — CID 57094681

IUPAC3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
SMILESCCCCC(CC)CCC(=O)OCCCOCCC(=O)O
InChIInChI=1S/C16H30O5/c1-3-5-7-14(4-2)8-9-16(19)21-12-6-11-20-13-10-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyZLDJLMPNIZPJJA-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.41
Rot. Bonds14

About 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid

3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid (PubChem CID 57094681) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
PubChem CID57094681
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
SMILESCCCCC(CC)CCC(=O)OCCCOCCC(=O)O
InChIInChI=1S/C16H30O5/c1-3-5-7-14(4-2)8-9-16(19)21-12-6-11-20-13-10-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyZLDJLMPNIZPJJA-UHFFFAOYSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid 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

4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
dioctyl 4-ethyloctadecanedioate
CID 87117289
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
7-ethylhexadecyl hexanoate
CID 141147025
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid?
The IUPAC name of 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid (CID 57094681) is 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid?
The canonical SMILES for 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid is CCCCC(CC)CCC(=O)OCCCOCCC(=O)O.
What is the InChIKey of 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid?
The InChIKey is ZLDJLMPNIZPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-3-5-7-14(4-2)8-9-16(19)21-12-6-11-20-13-10-15(17)18/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid?
3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid has a molecular weight of 302.41 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid is sourced from PubChem (CID 57094681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).