2-hydroxyethyl 2-methyl-3-oxopent-4-enoate

C8H12O4 — CID 56974286

IUPAC2-hydroxyethyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-3-7(10)6(2)8(11)12-5-4-9/h3,6,9H,1,4-5H2,2H3
InChIKeyZPXLOWQEOYDHPV-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.09
Rot. Bonds5

About 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate

2-hydroxyethyl 2-methyl-3-oxopent-4-enoate (PubChem CID 56974286) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methyl-3-oxopent-4-enoate
PubChem CID56974286
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-hydroxyethyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-3-7(10)6(2)8(11)12-5-4-9/h3,6,9H,1,4-5H2,2H3
InChIKeyZPXLOWQEOYDHPV-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
Ethyl 2-Methyl-3-oxo-4-pentenoate
CID 10351913
Diethyl 2-prop-2-enoylpropanedioate
CID 22146023
3-Hydroxypropyl 2-methyl-3-oxopent-4-enoate
CID 56995729
2-Hydroxyethyl 2-formylpent-4-enoate
CID 57299471
2-Hydroxyethyl 2-methyl-3-oxohex-5-enoate
CID 57300370
Ethyl 2-hydroxy-2-methyl-3-oxopent-4-enoate
CID 87921007
Methyl 2-(hydroxymethyl)-3-oxopent-4-enoate
CID 91064852
(2-Hydroxy-4-oxohex-5-enyl) 2-methylbutanoate
CID 126603664
2-(Carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid
CID 141149280
2-Hydroxypropyl 2-methylidene-3-oxopent-4-enoate
CID 174438740
(2-Hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate
CID 174757741

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate?
The IUPAC name of 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate (CID 56974286) is 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate?
The InChIKey is ZPXLOWQEOYDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-7(10)6(2)8(11)12-5-4-9/h3,6,9H,1,4-5H2,2H3.
What are the key properties of 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate?
2-hydroxyethyl 2-methyl-3-oxopent-4-enoate has a molecular weight of 172.18 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 56974286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).