butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate

C23H36O9 — CID 21092716

IUPACbutyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(=O)OCCOCC(=C)C(=O)OCC
InChIInChI=1S/C11H16O5.C7H12O2.C5H8O2/c1-4-10(12)16-7-6-14-8-9(3)11(13)15-5-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h4H,1,3,5-8H2,2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyJKKTYTCCQXURON-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.10
Rot. Bonds13

About butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate

butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 21092716) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID21092716
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Namebutyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(=O)OCCOCC(=C)C(=O)OCC
InChIInChI=1S/C11H16O5.C7H12O2.C5H8O2/c1-4-10(12)16-7-6-14-8-9(3)11(13)15-5-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h4H,1,3,5-8H2,2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyJKKTYTCCQXURON-UHFFFAOYSA-N
XLogP3.10
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate (CID 21092716) is butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(=O)OCCOCC(=C)C(=O)OCC.
What is the InChIKey of butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is JKKTYTCCQXURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5.C7H12O2.C5H8O2/c1-4-10(12)16-7-6-14-8-9(3)11(13)15-5-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h4H,1,3,5-8H2,2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate?
butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 456.53 g/mol, XLogP of 3.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethyl 2-(2-prop-2-enoyloxyethoxymethyl)prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 21092716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).