3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid

C23H36O12 — CID 90141069

IUPAC3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C23H36O12/c1-3-21(28)34-11-5-9-30-15-23(17-32-13-7-19(24)25,18-33-14-8-20(26)27)16-31-10-6-12-35-22(29)4-2/h3-4H,1-2,5-18H2,(H,24,25)(H,26,27)
InChIKeyVAOMUVWCFZPIPZ-UHFFFAOYSA-N
MW504.53 g/mol
LogP1.23
Rot. Bonds24

About 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid

3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid (PubChem CID 90141069) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
PubChem CID90141069
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C23H36O12/c1-3-21(28)34-11-5-9-30-15-23(17-32-13-7-19(24)25,18-33-14-8-20(26)27)16-31-10-6-12-35-22(29)4-2/h3-4H,1-2,5-18H2,(H,24,25)(H,26,27)
InChIKeyVAOMUVWCFZPIPZ-UHFFFAOYSA-N
XLogP1.23
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate
CID 89137179
3-(2-prop-2-enoyloxyethoxymethoxy)propanoic acid
CID 20793408
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate;methane
CID 161126880
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(4-prop-2-enoyloxybutoxymethyl)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]propyl] 6-(3-oxopent-4-enoxy)hexanoate
CID 58445533
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid (CID 90141069) is 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid is C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid?
The InChIKey is VAOMUVWCFZPIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O12/c1-3-21(28)34-11-5-9-30-15-23(17-32-13-7-19(24)25,18-33-14-8-20(26)27)16-31-10-6-12-35-22(29)4-2/h3-4H,1-2,5-18H2,(H,24,25)(H,26,27).
What are the key properties of 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid?
3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid has a molecular weight of 504.53 g/mol, XLogP of 1.23, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 90141069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).