2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C16H27NO7 — CID 20659265

IUPAC2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C16H27NO7/c1-11(2)10-23-13(5)24-14(18)6-8-22-16(20)17-7-9-21-15(19)12(3)4/h11,13H,3,6-10H2,1-2,4-5H3,(H,17,20)
InChIKeyJPNLJDITVMBWGR-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.78
Rot. Bonds11

About 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 20659265) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID20659265
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C
InChIInChI=1S/C16H27NO7/c1-11(2)10-23-13(5)24-14(18)6-8-22-16(20)17-7-9-21-15(19)12(3)4/h11,13H,3,6-10H2,1-2,4-5H3,(H,17,20)
InChIKeyJPNLJDITVMBWGR-UHFFFAOYSA-N
XLogP1.78
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.78
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 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 20659265) is 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)OCC(C)C.
What is the InChIKey of 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is JPNLJDITVMBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-11(2)10-23-13(5)24-14(18)6-8-22-16(20)17-7-9-21-15(19)12(3)4/h11,13H,3,6-10H2,1-2,4-5H3,(H,17,20).
What are the key properties of 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 345.39 g/mol, XLogP of 1.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-methylpropoxy)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20659265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).