ethyl 4-oxobutanoate;2-methylprop-2-enoic acid

C10H16O5 — CID 175264095

IUPACethyl 4-oxobutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)CCC=O
InChIInChI=1S/C6H10O3.C4H6O2/c1-2-9-6(8)4-3-5-7;1-3(2)4(5)6/h5H,2-4H2,1H3;1H2,2H3,(H,5,6)
InChIKeyONHQHKBDCHBKEM-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.18
Rot. Bonds5

About ethyl 4-oxobutanoate;2-methylprop-2-enoic acid

ethyl 4-oxobutanoate;2-methylprop-2-enoic acid (PubChem CID 175264095) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 4-oxobutanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl 4-oxobutanoate;2-methylprop-2-enoic acid
PubChem CID175264095
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 4-oxobutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)CCC=O
InChIInChI=1S/C6H10O3.C4H6O2/c1-2-9-6(8)4-3-5-7;1-3(2)4(5)6/h5H,2-4H2,1H3;1H2,2H3,(H,5,6)
InChIKeyONHQHKBDCHBKEM-UHFFFAOYSA-N
XLogP1.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 19745038
ethyl pent-4-enoate;dihydrochloride
CID 175912482
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CID 177225570
ethyl 4-formylpent-4-enoate
CID 13223493
ethyl butanoate;hexanal
CID 88606790
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate
CID 12892823
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
bis(2-methylprop-2-enoic acid);propanedial
CID 160578707
ethyl (5Z)-7-methylocta-5,7-dienoate
CID 10860227
ethyl 4-methyl-8-oxooctanoate
CID 71371354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxobutanoate;2-methylprop-2-enoic acid?
The IUPAC name of ethyl 4-oxobutanoate;2-methylprop-2-enoic acid (CID 175264095) is ethyl 4-oxobutanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for ethyl 4-oxobutanoate;2-methylprop-2-enoic acid?
The canonical SMILES for ethyl 4-oxobutanoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCOC(=O)CCC=O.
What is the InChIKey of ethyl 4-oxobutanoate;2-methylprop-2-enoic acid?
The InChIKey is ONHQHKBDCHBKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C4H6O2/c1-2-9-6(8)4-3-5-7;1-3(2)4(5)6/h5H,2-4H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of ethyl 4-oxobutanoate;2-methylprop-2-enoic acid?
ethyl 4-oxobutanoate;2-methylprop-2-enoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxobutanoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 175264095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).