butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

C22H34O9 — CID 86748998

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)OCCCC
InChIInChI=1S/C10H14O5.C7H12O2.C5H8O2/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h1,4-6H2,2-3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyTURDFUZELSAWIE-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.88
Rot. Bonds11

About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (PubChem CID 86748998) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
PubChem CID86748998
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)OCCCC
InChIInChI=1S/C10H14O5.C7H12O2.C5H8O2/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h1,4-6H2,2-3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyTURDFUZELSAWIE-UHFFFAOYSA-N
XLogP2.88
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.88
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': 'beta-keto/anhydride', '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;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate (CID 86748998) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCOC(=O)CC(C)=O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
The InChIKey is TURDFUZELSAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C7H12O2.C5H8O2/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h1,4-6H2,2-3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate has a molecular weight of 442.51 g/mol, XLogP of 2.88, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate is sourced from PubChem (CID 86748998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).