2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C14H23NO7 — CID 20643770

IUPAC2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)COC
InChIInChI=1S/C14H23NO7/c1-10(2)13(17)20-8-6-15-14(18)21-7-5-12(16)22-11(3)9-19-4/h11H,1,5-9H2,2-4H3,(H,15,18)
InChIKeyQDBXUSCRUUQVHG-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.80
Rot. Bonds10

About 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 20643770) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID20643770
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)COC
InChIInChI=1S/C14H23NO7/c1-10(2)13(17)20-8-6-15-14(18)21-7-5-12(16)22-11(3)9-19-4/h11H,1,5-9H2,2-4H3,(H,15,18)
InChIKeyQDBXUSCRUUQVHG-UHFFFAOYSA-N
XLogP0.80
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.80
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-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 20643770) is 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(=O)OC(C)COC.
What is the InChIKey of 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is QDBXUSCRUUQVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-10(2)13(17)20-8-6-15-14(18)21-7-5-12(16)22-11(3)9-19-4/h11H,1,5-9H2,2-4H3,(H,15,18).
What are the key properties of 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 317.34 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20643770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).