2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate

C13H19NO7 — CID 6455328

IUPAC2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C13H19NO7/c1-4-6-19-12(16)14-5-7-20-13(17)21-9-8-18-11(15)10(2)3/h4H,1-2,5-9H2,3H3,(H,14,16)
InChIKeyKVWLRDVRAFLQPD-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.17
Rot. Bonds9

About 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate

2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 6455328) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
PubChem CID6455328
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C13H19NO7/c1-4-6-19-12(16)14-5-7-20-13(17)21-9-8-18-11(15)10(2)3/h4H,1-2,5-9H2,3H3,(H,14,16)
InChIKeyKVWLRDVRAFLQPD-UHFFFAOYSA-N
XLogP1.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.17
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (CID 6455328) is 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is C=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is KVWLRDVRAFLQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c1-4-6-19-12(16)14-5-7-20-13(17)21-9-8-18-11(15)10(2)3/h4H,1-2,5-9H2,3H3,(H,14,16).
What are the key properties of 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 301.30 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoxycarbonylamino)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 6455328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).