3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate

C22H34O7 — CID 126585532

IUPAC3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C22H34O7/c1-5-19(23)11-12-22(8-4,17-26-13-9-15-28-20(24)6-2)18-27-14-10-16-29-21(25)7-3/h5-7H,1-3,8-18H2,4H3
InChIKeyUTLHSFXSIHLFMA-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.19
Rot. Bonds19

About 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate

3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate (PubChem CID 126585532) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate
PubChem CID126585532
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate
SMILESC=CC(=O)CCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C22H34O7/c1-5-19(23)11-12-22(8-4,17-26-13-9-15-28-20(24)6-2)18-27-14-10-16-29-21(25)7-3/h5-7H,1-3,8-18H2,4H3
InChIKeyUTLHSFXSIHLFMA-UHFFFAOYSA-N
XLogP3.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate (CID 126585532) is 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate is C=CC(=O)CCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C.
What is the InChIKey of 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate?
The InChIKey is UTLHSFXSIHLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-5-19(23)11-12-22(8-4,17-26-13-9-15-28-20(24)6-2)18-27-14-10-16-29-21(25)7-3/h5-7H,1-3,8-18H2,4H3.
What are the key properties of 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate?
3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 3.19, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-oxo-2-(3-prop-2-enoyloxypropoxymethyl)hept-6-enoxy]propyl prop-2-enoate is sourced from PubChem (CID 126585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).