4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate

C14H18O7 — CID 11822629

IUPAC4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OC(=O)CCC(=O)OCC=C
InChIInChI=1S/C14H18O7/c1-3-9-19-11(15)5-7-13(17)21-14(18)8-6-12(16)20-10-4-2/h3-4H,1-2,5-10H2
InChIKeyFHTUDADXGCCRCL-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.08
Rot. Bonds10

About 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate

4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate (PubChem CID 11822629) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
PubChem CID11822629
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)OC(=O)CCC(=O)OCC=C
InChIInChI=1S/C14H18O7/c1-3-9-19-11(15)5-7-13(17)21-14(18)8-6-12(16)20-10-4-2/h3-4H,1-2,5-10H2
InChIKeyFHTUDADXGCCRCL-UHFFFAOYSA-N
XLogP1.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate?
The IUPAC name of 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate (CID 11822629) is 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate.
What is the SMILES notation for 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate?
The canonical SMILES for 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OC(=O)CCC(=O)OCC=C.
What is the InChIKey of 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate?
The InChIKey is FHTUDADXGCCRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-3-9-19-11(15)5-7-13(17)21-14(18)8-6-12(16)20-10-4-2/h3-4H,1-2,5-10H2.
What are the key properties of 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate?
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate has a molecular weight of 298.29 g/mol, XLogP of 1.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate is sourced from PubChem (CID 11822629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).