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

C18H20O7 — CID 87705926

IUPAC1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
SMILESCCCC(OC(=O)/C=C\C(=O)OC)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O7/c1-3-7-14(24-16(20)11-10-15(19)23-2)18(22)25-17(21)12-13-8-5-4-6-9-13/h4-6,8-11,14H,3,7,12H2,1-2H3/b11-10-
InChIKeyDVWIFMKTCILMRU-KHPPLWFESA-N
MW348.35 g/mol
LogP1.74
Rot. Bonds8

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

1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate (PubChem CID 87705926) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
PubChem CID87705926
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate
SMILESCCCC(OC(=O)/C=C\C(=O)OC)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O7/c1-3-7-14(24-16(20)11-10-15(19)23-2)18(22)25-17(21)12-13-8-5-4-6-9-13/h4-6,8-11,14H,3,7,12H2,1-2H3/b11-10-
InChIKeyDVWIFMKTCILMRU-KHPPLWFESA-N
XLogP1.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.74
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'}

Analyze 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 87706748
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
1-O-methyl 4-O-[1-oxo-1-tri(propan-2-yl)silyloxypentan-2-yl] (Z)-but-2-enedioate
CID 87706788
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) butanoate
CID 54432060
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
CID 172801156
CID 172801156
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 59202058
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate (CID 87705926) is 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate is CCCC(OC(=O)/C=C\C(=O)OC)C(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate?
The InChIKey is DVWIFMKTCILMRU-KHPPLWFESA-N. The full InChI is InChI=1S/C18H20O7/c1-3-7-14(24-16(20)11-10-15(19)23-2)18(22)25-17(21)12-13-8-5-4-6-9-13/h4-6,8-11,14H,3,7,12H2,1-2H3/b11-10-.
What are the key properties of 1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate has a molecular weight of 348.35 g/mol, XLogP of 1.74, 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-[1-oxo-1-(2-phenylacetyl)oxypentan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 87705926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).