1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate

C16H16O7 — CID 87706748

IUPAC1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(C)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C16H16O7/c1-11(22-14(18)9-8-13(17)21-2)16(20)23-15(19)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-
InChIKeyHXNOXPUOFKWBJH-HJWRWDBZSA-N
MW320.30 g/mol
LogP0.96
Rot. Bonds6

About 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate

1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate (PubChem CID 87706748) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
PubChem CID87706748
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(C)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C16H16O7/c1-11(22-14(18)9-8-13(17)21-2)16(20)23-15(19)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-
InChIKeyHXNOXPUOFKWBJH-HJWRWDBZSA-N
XLogP0.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
CID 87705926
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 59202058
CID 172801156
CID 172801156
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
(2-phenylacetyl) propanoate
CID 91029268
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate (CID 87706748) is 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC(C)C(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate?
The InChIKey is HXNOXPUOFKWBJH-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H16O7/c1-11(22-14(18)9-8-13(17)21-2)16(20)23-15(19)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-.
What are the key properties of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate has a molecular weight of 320.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 87706748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).