2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid

C20H28O10 — CID 87105415

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)O.C=C(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/2C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h1,4-6H2,2-3H3;8H,1,4-5H2,2-3H3,(H,12,13)
InChIKeyMYHWPVDZOSOKLE-UHFFFAOYSA-N
MW428.43 g/mol
LogP1.41
Rot. Bonds12

About 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid

2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid (PubChem CID 87105415) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
PubChem CID87105415
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)O.C=C(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/2C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h1,4-6H2,2-3H3;8H,1,4-5H2,2-3H3,(H,12,13)
InChIKeyMYHWPVDZOSOKLE-UHFFFAOYSA-N
XLogP1.41
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid (CID 87105415) is 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid is C=C(C)C(=O)OCCC(C(C)=O)C(=O)O.C=C(C)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The InChIKey is MYHWPVDZOSOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11;1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h1,4-6H2,2-3H3;8H,1,4-5H2,2-3H3,(H,12,13).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid has a molecular weight of 428.43 g/mol, XLogP of 1.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid is sourced from PubChem (CID 87105415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).