1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate

C17H18O7 — CID 87706631

IUPAC1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H18O7/c1-22-14(18)9-10-15(19)23-11-5-8-16(20)24-17(21)12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b10-9+
InChIKeyNMRHUEJMHGMKTH-MDZDMXLPSA-N
MW334.32 g/mol
LogP1.35
Rot. Bonds8

About 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate

1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate (PubChem CID 87706631) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
PubChem CID87706631
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H18O7/c1-22-14(18)9-10-15(19)23-11-5-8-16(20)24-17(21)12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b10-9+
InChIKeyNMRHUEJMHGMKTH-MDZDMXLPSA-N
XLogP1.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 87706748
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
CID 87705926
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
(2-phenylacetyl) butanoate
CID 54432060
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90753854
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
(2-phenylacetyl) propanoate
CID 91029268
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
CID 87707274

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate (CID 87706631) is 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCC(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate?
The InChIKey is NMRHUEJMHGMKTH-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18O7/c1-22-14(18)9-10-15(19)23-11-5-8-16(20)24-17(21)12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b10-9+.
What are the key properties of 1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate has a molecular weight of 334.32 g/mol, XLogP of 1.35, 8 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-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate is sourced from PubChem (CID 87706631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).