2-hydroxyethyl 3-oxobutanoate;prop-2-enoate

C9H13O6- — CID 20976000

IUPAC2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CC(=O)CC(=O)OCCO
InChIInChI=1S/C6H10O4.C3H4O2/c1-5(8)4-6(9)10-3-2-7;1-2-3(4)5/h7H,2-4H2,1H3;2H,1H2,(H,4,5)/p-1
InChIKeyVQVANEKSBWTIKQ-UHFFFAOYSA-M
MW217.20 g/mol
LogP-1.58
Rot. Bonds5

About 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate

2-hydroxyethyl 3-oxobutanoate;prop-2-enoate (PubChem CID 20976000) has the molecular formula C9H13O6- and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
PubChem CID20976000
Molecular FormulaC9H13O6-
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CC(=O)CC(=O)OCCO
InChIInChI=1S/C6H10O4.C3H4O2/c1-5(8)4-6(9)10-3-2-7;1-2-3(4)5/h7H,2-4H2,1H3;2H,1H2,(H,4,5)/p-1
InChIKeyVQVANEKSBWTIKQ-UHFFFAOYSA-M
XLogP-1.58
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
3-oxobutanoate;prop-2-enoate
CID 21216987
2-ethenoxyethyl 3-oxobutanoate
CID 23370733
2,3-dioxopent-4-enyl 3-oxobutanoate
CID 54042032
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
CID 97049833
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
(E)-2-methyl-6-(3-oxobutanoyloxy)hex-2-enoate
CID 22024001
europium(2+);bis(prop-2-enoate)
CID 19816716
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate (CID 20976000) is 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate is C=CC(=O)[O-].CC(=O)CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate?
The InChIKey is VQVANEKSBWTIKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.C3H4O2/c1-5(8)4-6(9)10-3-2-7;1-2-3(4)5/h7H,2-4H2,1H3;2H,1H2,(H,4,5)/p-1.
What are the key properties of 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate?
2-hydroxyethyl 3-oxobutanoate;prop-2-enoate has a molecular weight of 217.20 g/mol, XLogP of -1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-oxobutanoate;prop-2-enoate is sourced from PubChem (CID 20976000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).