3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C28H48O13 — CID 157083203

IUPAC3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESC#CCOC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C28H48O13/c1-2-9-41-28(32)6-4-11-34-15-19-38-22-24-39-20-16-35-12-7-26(29)5-3-10-33-14-18-37-23-25-40-21-17-36-13-8-27(30)31/h1H,3-25H2,(H,30,31)
InChIKeyADUFBSIYFXHGNW-UHFFFAOYSA-N
MW592.68 g/mol
LogP1.29
Rot. Bonds33

About 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 157083203) has the molecular formula C28H48O13 and a molecular weight of 592.68 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID157083203
Molecular FormulaC28H48O13
Molecular Weight592.68 g/mol
Exact Mass592.31
IUPAC Name3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESC#CCOC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C28H48O13/c1-2-9-41-28(32)6-4-11-34-15-19-38-22-24-39-20-16-35-12-7-26(29)5-3-10-33-14-18-37-23-25-40-21-17-36-13-8-27(30)31/h1H,3-25H2,(H,30,31)
InChIKeyADUFBSIYFXHGNW-UHFFFAOYSA-N
XLogP1.29
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
dimethyl-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethyl]-(2-phosphonooxyethyl)azanium
CID 152818284
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
methyl 4-prop-2-ynoxybutanoate
CID 43378199
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
prop-2-ynyl 4-cyanobutanoate
CID 88550712
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
2-[2-(2-prop-2-ynoxycarbonyloxyethoxy)ethoxy]ethyl prop-2-ynyl carbonate
CID 71403471
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 157083203) is 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid is C#CCOC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is ADUFBSIYFXHGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O13/c1-2-9-41-28(32)6-4-11-34-15-19-38-22-24-39-20-16-35-12-7-26(29)5-3-10-33-14-18-37-23-25-40-21-17-36-13-8-27(30)31/h1H,3-25H2,(H,30,31).
What are the key properties of 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 592.68 g/mol, XLogP of 1.29, 33 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 157083203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).