but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate

C17H22O8 — CID 90826399

IUPACbut-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=CCC(=O)OC(=O)C(COC)(COC(=O)C(=C)C)OC(=O)CC=C
InChIInChI=1S/C17H22O8/c1-6-8-13(18)24-16(21)17(10-22-5,25-14(19)9-7-2)11-23-15(20)12(3)4/h6-7H,1-3,8-11H2,4-5H3
InChIKeyVNPKIOUBGYORRR-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.26
Rot. Bonds11

About but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate

but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 90826399) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Namebut-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate
PubChem CID90826399
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namebut-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=CCC(=O)OC(=O)C(COC)(COC(=O)C(=C)C)OC(=O)CC=C
InChIInChI=1S/C17H22O8/c1-6-8-13(18)24-16(21)17(10-22-5,25-14(19)9-7-2)11-23-15(20)12(3)4/h6-7H,1-3,8-11H2,4-5H3
InChIKeyVNPKIOUBGYORRR-UHFFFAOYSA-N
XLogP1.26
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate (CID 90826399) is but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate is C=CCC(=O)OC(=O)C(COC)(COC(=O)C(=C)C)OC(=O)CC=C.
What is the InChIKey of but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is VNPKIOUBGYORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-6-8-13(18)24-16(21)17(10-22-5,25-14(19)9-7-2)11-23-15(20)12(3)4/h6-7H,1-3,8-11H2,4-5H3.
What are the key properties of but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate?
but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 354.36 g/mol, XLogP of 1.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoyl 2-but-3-enoyloxy-2-(methoxymethyl)-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 90826399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).