[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate

C23H34O9 — CID 155183349

IUPAC[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate
SMILESC=CC(=O)CCC(COC)(COCC(COC(=O)C=C)COC(=O)CC)COC(=O)C=C
InChIInChI=1S/C23H34O9/c1-6-19(24)10-11-23(15-28-5,17-32-22(27)9-4)16-29-12-18(13-30-20(25)7-2)14-31-21(26)8-3/h6-7,9,18H,1-2,4,8,10-17H2,3,5H3
InChIKeyYNNYRONUIVQGGO-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.20
Rot. Bonds19

About [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate

[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate (PubChem CID 155183349) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate
PubChem CID155183349
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate
SMILESC=CC(=O)CCC(COC)(COCC(COC(=O)C=C)COC(=O)CC)COC(=O)C=C
InChIInChI=1S/C23H34O9/c1-6-19(24)10-11-23(15-28-5,17-32-22(27)9-4)16-29-12-18(13-30-20(25)7-2)14-31-21(26)8-3/h6-7,9,18H,1-2,4,8,10-17H2,3,5H3
InChIKeyYNNYRONUIVQGGO-UHFFFAOYSA-N
XLogP2.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate?
The IUPAC name of [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate (CID 155183349) is [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate.
What is the SMILES notation for [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate?
The canonical SMILES for [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate is C=CC(=O)CCC(COC)(COCC(COC(=O)C=C)COC(=O)CC)COC(=O)C=C.
What is the InChIKey of [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate?
The InChIKey is YNNYRONUIVQGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O9/c1-6-19(24)10-11-23(15-28-5,17-32-22(27)9-4)16-29-12-18(13-30-20(25)7-2)14-31-21(26)8-3/h6-7,9,18H,1-2,4,8,10-17H2,3,5H3.
What are the key properties of [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate?
[2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate has a molecular weight of 454.52 g/mol, XLogP of 2.20, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate is sourced from PubChem (CID 155183349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).