tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

C19H24O8 — CID 70181939

IUPACtert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1cccc(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H24O8/c1-12(20)25-10-13-8-7-9-14(16(13)18(22)27-19(2,3)4)26-15(11-23-5)17(21)24-6/h7-9,11H,10H2,1-6H3/b15-11+
InChIKeyWNWLWOSWZHUTMP-RVDMUPIBSA-N
MW380.39 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (PubChem CID 70181939) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
PubChem CID70181939
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Nametert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1cccc(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H24O8/c1-12(20)25-10-13-8-7-9-14(16(13)18(22)27-19(2,3)4)26-15(11-23-5)17(21)24-6/h7-9,11H,10H2,1-6H3/b15-11+
InChIKeyWNWLWOSWZHUTMP-RVDMUPIBSA-N
XLogP2.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (CID 70181939) is tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is CO/C=C(/Oc1cccc(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The InChIKey is WNWLWOSWZHUTMP-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H24O8/c1-12(20)25-10-13-8-7-9-14(16(13)18(22)27-19(2,3)4)26-15(11-23-5)17(21)24-6/h7-9,11H,10H2,1-6H3/b15-11+.
What are the key properties of tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate has a molecular weight of 380.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is sourced from PubChem (CID 70181939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).