2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C15H25NO7 — CID 20643760

IUPAC2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C15H25NO7/c1-11(2)13(18)21-9-7-16-14(19)22-8-6-12(17)23-15(3,4)10-20-5/h1,6-10H2,2-5H3,(H,16,19)
InChIKeyJVLHRSKMHAABNA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.19
Rot. Bonds10

About 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 20643760) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID20643760
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C15H25NO7/c1-11(2)13(18)21-9-7-16-14(19)22-8-6-12(17)23-15(3,4)10-20-5/h1,6-10H2,2-5H3,(H,16,19)
InChIKeyJVLHRSKMHAABNA-UHFFFAOYSA-N
XLogP1.19
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 20643760) is 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)(C)COC.
What is the InChIKey of 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is JVLHRSKMHAABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-11(2)13(18)21-9-7-16-14(19)22-8-6-12(17)23-15(3,4)10-20-5/h1,6-10H2,2-5H3,(H,16,19).
What are the key properties of 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 331.37 g/mol, XLogP of 1.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20643760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).