methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate

C14H18N2O6 — CID 10686364

IUPACmethyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate
SMILESCOC(=O)CCn1ccnc1/C=C(\COC(C)=O)C(=O)OC
InChIInChI=1S/C14H18N2O6/c1-10(17)22-9-11(14(19)21-3)8-12-15-5-7-16(12)6-4-13(18)20-2/h5,7-8H,4,6,9H2,1-3H3/b11-8+
InChIKeyPXTBSICVWMZVKO-DHZHZOJOSA-N
MW310.31 g/mol
LogP0.57
Rot. Bonds7

About methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate

methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate (PubChem CID 10686364) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate
PubChem CID10686364
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namemethyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate
SMILESCOC(=O)CCn1ccnc1/C=C(\COC(C)=O)C(=O)OC
InChIInChI=1S/C14H18N2O6/c1-10(17)22-9-11(14(19)21-3)8-12-15-5-7-16(12)6-4-13(18)20-2/h5,7-8H,4,6,9H2,1-3H3/b11-8+
InChIKeyPXTBSICVWMZVKO-DHZHZOJOSA-N
XLogP0.57
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate (CID 10686364) is methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate is COC(=O)CCn1ccnc1/C=C(\COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate?
The InChIKey is PXTBSICVWMZVKO-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-10(17)22-9-11(14(19)21-3)8-12-15-5-7-16(12)6-4-13(18)20-2/h5,7-8H,4,6,9H2,1-3H3/b11-8+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate?
methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate has a molecular weight of 310.31 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-3-[1-(3-methoxy-3-oxopropyl)imidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 10686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).