1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

C14H23NO7 — CID 20659224

IUPAC1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(C)C(=O)OC(C)OC
InChIInChI=1S/C14H23NO7/c1-6-11(16)20-8-7-15-13(18)21-9-14(3,4)12(17)22-10(2)19-5/h6,10H,1,7-9H2,2-5H3,(H,15,18)
InChIKeyNOPDQOUHHFHTQI-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.00
Rot. Bonds9

About 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (PubChem CID 20659224) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.

Molecular Properties

Compound Name1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
PubChem CID20659224
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(C)C(=O)OC(C)OC
InChIInChI=1S/C14H23NO7/c1-6-11(16)20-8-7-15-13(18)21-9-14(3,4)12(17)22-10(2)19-5/h6,10H,1,7-9H2,2-5H3,(H,15,18)
InChIKeyNOPDQOUHHFHTQI-UHFFFAOYSA-N
XLogP1.00
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.00
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-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The IUPAC name of 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (CID 20659224) is 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.
What is the SMILES notation for 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The canonical SMILES for 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is C=CC(=O)OCCNC(=O)OCC(C)(C)C(=O)OC(C)OC.
What is the InChIKey of 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The InChIKey is NOPDQOUHHFHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-6-11(16)20-8-7-15-13(18)21-9-14(3,4)12(17)22-10(2)19-5/h6,10H,1,7-9H2,2-5H3,(H,15,18).
What are the key properties of 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate has a molecular weight of 317.34 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2,2-dimethyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is sourced from PubChem (CID 20659224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).