1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

C15H25NO7 — CID 20659266

IUPAC1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C15H25NO7/c1-5-13(17)20-9-7-16-15(19)21-8-6-14(18)23-12(4)22-10-11(2)3/h5,11-12H,1,6-10H2,2-4H3,(H,16,19)
InChIKeyXENSKMLMRALBFP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.39
Rot. Bonds11

About 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (PubChem CID 20659266) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.

Molecular Properties

Compound Name1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
PubChem CID20659266
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C15H25NO7/c1-5-13(17)20-9-7-16-15(19)21-8-6-14(18)23-12(4)22-10-11(2)3/h5,11-12H,1,6-10H2,2-4H3,(H,16,19)
InChIKeyXENSKMLMRALBFP-UHFFFAOYSA-N
XLogP1.39
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.39
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-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The IUPAC name of 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (CID 20659266) is 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.
What is the SMILES notation for 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The canonical SMILES for 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is C=CC(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C.
What is the InChIKey of 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The InChIKey is XENSKMLMRALBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-5-13(17)20-9-7-16-15(19)21-8-6-14(18)23-12(4)22-10-11(2)3/h5,11-12H,1,6-10H2,2-4H3,(H,16,19).
What are the key properties of 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate has a molecular weight of 331.37 g/mol, XLogP of 1.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is sourced from PubChem (CID 20659266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).