[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C15H20O6 — CID 140931332

IUPAC[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(17)7-8-15(9-16,10-20-13(18)5-2)11-21-14(19)6-3/h4-6,16H,1-3,7-11H2
InChIKeyDASWJYMHDGLAGY-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.96
Rot. Bonds11

About [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 140931332) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID140931332
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(17)7-8-15(9-16,10-20-13(18)5-2)11-21-14(19)6-3/h4-6,16H,1-3,7-11H2
InChIKeyDASWJYMHDGLAGY-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 140931332) is [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(CO)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is DASWJYMHDGLAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-12(17)7-8-15(9-16,10-20-13(18)5-2)11-21-14(19)6-3/h4-6,16H,1-3,7-11H2.
What are the key properties of [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 0.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 140931332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).