[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate

C19H24O8 — CID 58570183

IUPAC[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)COCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C19H24O8/c1-5-15(20)11-24-10-9-19(12-25-16(21)6-2,13-26-17(22)7-3)14-27-18(23)8-4/h5-8H,1-4,9-14H2
InChIKeyOZTVMUVHCAJHGG-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.32
Rot. Bonds15

About [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate

[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate (PubChem CID 58570183) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate
PubChem CID58570183
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)COCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C19H24O8/c1-5-15(20)11-24-10-9-19(12-25-16(21)6-2,13-26-17(22)7-3)14-27-18(23)8-4/h5-8H,1-4,9-14H2
InChIKeyOZTVMUVHCAJHGG-UHFFFAOYSA-N
XLogP1.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The IUPAC name of [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate (CID 58570183) is [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate.
What is the SMILES notation for [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The canonical SMILES for [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate is C=CC(=O)COCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
The InChIKey is OZTVMUVHCAJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-5-15(20)11-24-10-9-19(12-25-16(21)6-2,13-26-17(22)7-3)14-27-18(23)8-4/h5-8H,1-4,9-14H2.
What are the key properties of [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate?
[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate has a molecular weight of 380.39 g/mol, XLogP of 1.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butyl] prop-2-enoate is sourced from PubChem (CID 58570183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).