4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate

C17H18O7 — CID 134236400

IUPAC4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OC(C)COC(=O)CCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C17H18O7/c1-3-15(19)23-12(2)11-22-16(20)8-9-17(21)24-14-6-4-13(10-18)5-7-14/h3-7,10,12H,1,8-9,11H2,2H3
InChIKeyXESHPCWNNOTQDB-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.85
Rot. Bonds9

About 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate

4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate (PubChem CID 134236400) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
PubChem CID134236400
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OC(C)COC(=O)CCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C17H18O7/c1-3-15(19)23-12(2)11-22-16(20)8-9-17(21)24-14-6-4-13(10-18)5-7-14/h3-7,10,12H,1,8-9,11H2,2H3
InChIKeyXESHPCWNNOTQDB-UHFFFAOYSA-N
XLogP1.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate?
The IUPAC name of 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate (CID 134236400) is 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate.
What is the SMILES notation for 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate?
The canonical SMILES for 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate is C=CC(=O)OC(C)COC(=O)CCC(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate?
The InChIKey is XESHPCWNNOTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-3-15(19)23-12(2)11-22-16(20)8-9-17(21)24-14-6-4-13(10-18)5-7-14/h3-7,10,12H,1,8-9,11H2,2H3.
What are the key properties of 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate?
4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate has a molecular weight of 334.32 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate is sourced from PubChem (CID 134236400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).