1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate

C18H22O7 — CID 56850897

IUPAC1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate
SMILESCOC(=O)CC(=O)OCC/C=C(\C)COC(=O)OCc1ccccc1
InChIInChI=1S/C18H22O7/c1-14(7-6-10-23-17(20)11-16(19)22-2)12-24-18(21)25-13-15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+
InChIKeyRYVAPJXRVNNXQI-VGOFMYFVSA-N
MW350.37 g/mol
LogP2.78
Rot. Bonds9

About 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate

1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate (PubChem CID 56850897) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate
PubChem CID56850897
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate
SMILESCOC(=O)CC(=O)OCC/C=C(\C)COC(=O)OCc1ccccc1
InChIInChI=1S/C18H22O7/c1-14(7-6-10-23-17(20)11-16(19)22-2)12-24-18(21)25-13-15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+
InChIKeyRYVAPJXRVNNXQI-VGOFMYFVSA-N
XLogP2.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.78
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate 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

2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 2-hydroxyethyl carbonate
CID 139815197
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(E)-7-methyl-8-phenylmethoxyoct-6-en-2-one
CID 135033516
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
benzyl acetate
CID 8785
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
CID 10106053
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate?
The IUPAC name of 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate (CID 56850897) is 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate is COC(=O)CC(=O)OCC/C=C(\C)COC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate?
The InChIKey is RYVAPJXRVNNXQI-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H22O7/c1-14(7-6-10-23-17(20)11-16(19)22-2)12-24-18(21)25-13-15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+.
What are the key properties of 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate?
1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate has a molecular weight of 350.37 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(E)-4-methyl-5-phenylmethoxycarbonyloxypent-3-enyl] propanedioate is sourced from PubChem (CID 56850897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).