diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate

C20H26O7 — CID 10691047

IUPACdiethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@H](C)OC(=O)Oc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-24-18(21)17(19(22)25-5-2)14-10-9-11-15(3)26-20(23)27-16-12-7-6-8-13-16/h6-9,11-13,15,17H,4-5,10,14H2,1-3H3/b11-9+/t15-/m0/s1
InChIKeyOJUCASKKTJQBSI-GDXASINISA-N
MW378.42 g/mol
LogP3.67
Rot. Bonds10

About diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate

diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate (PubChem CID 10691047) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate
PubChem CID10691047
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namediethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@H](C)OC(=O)Oc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-24-18(21)17(19(22)25-5-2)14-10-9-11-15(3)26-20(23)27-16-12-7-6-8-13-16/h6-9,11-13,15,17H,4-5,10,14H2,1-3H3/b11-9+/t15-/m0/s1
InChIKeyOJUCASKKTJQBSI-GDXASINISA-N
XLogP3.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate (CID 10691047) is diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate is CCOC(=O)C(CC/C=C/[C@H](C)OC(=O)Oc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate?
The InChIKey is OJUCASKKTJQBSI-GDXASINISA-N. The full InChI is InChI=1S/C20H26O7/c1-4-24-18(21)17(19(22)25-5-2)14-10-9-11-15(3)26-20(23)27-16-12-7-6-8-13-16/h6-9,11-13,15,17H,4-5,10,14H2,1-3H3/b11-9+/t15-/m0/s1.
What are the key properties of diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate?
diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate has a molecular weight of 378.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,5S)-5-phenoxycarbonyloxyhex-3-enyl]propanedioate is sourced from PubChem (CID 10691047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).