1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

C13H21NO7 — CID 20659256

IUPAC1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC
InChIInChI=1S/C13H21NO7/c1-4-11(15)19-9-7-14-13(17)20-8-6-12(16)21-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,17)
InChIKeyCINVKULXWPCXII-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.76
Rot. Bonds10

About 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (PubChem CID 20659256) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
PubChem CID20659256
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC
InChIInChI=1S/C13H21NO7/c1-4-11(15)19-9-7-14-13(17)20-8-6-12(16)21-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,17)
InChIKeyCINVKULXWPCXII-UHFFFAOYSA-N
XLogP0.76
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The IUPAC name of 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (CID 20659256) is 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.
What is the SMILES notation for 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The canonical SMILES for 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is C=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The InChIKey is CINVKULXWPCXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-4-11(15)19-9-7-14-13(17)20-8-6-12(16)21-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,17).
What are the key properties of 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate has a molecular weight of 303.31 g/mol, XLogP of 0.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is sourced from PubChem (CID 20659256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).