prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate

C10H12O5 — CID 142740913

IUPACprop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate
SMILESC=CC(=O)OC(=O)C(O)CC(=O)C(=C)C
InChIInChI=1S/C10H12O5/c1-4-9(13)15-10(14)8(12)5-7(11)6(2)3/h4,8,12H,1-2,5H2,3H3
InChIKeyNDSGUJRIWLONTR-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.14
Rot. Bonds5

About prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate

prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate (PubChem CID 142740913) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate
PubChem CID142740913
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameprop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate
SMILESC=CC(=O)OC(=O)C(O)CC(=O)C(=C)C
InChIInChI=1S/C10H12O5/c1-4-9(13)15-10(14)8(12)5-7(11)6(2)3/h4,8,12H,1-2,5H2,3H3
InChIKeyNDSGUJRIWLONTR-UHFFFAOYSA-N
XLogP0.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Ethyl 2-Hydroxy-3-methylene-4-oxopentanoate
CID 11651221
1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
CID 10611087
Ethyl 3-hydroxy-2-methylidene-4-oxopentanoate
CID 11206037
2-Hydroxyethyl 3-hydroxy-2-methylidenehexanoate
CID 14715960
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769641
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
CID 58965692
6-(3-Carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid
CID 87085776
6-(2-Hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid
CID 87661643
Ethyl 2-prop-2-enoyloxypropanoate;2-methylidenehexanoic acid
CID 88161442
Ethyl 2-hydroxypropanoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 88161444
(2-Hydroxy-5-methyl-4-oxohex-5-enoyl) 2-hydroxy-5-methyl-4-oxohex-5-enoate
CID 88423186
(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate?
The IUPAC name of prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate (CID 142740913) is prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate?
The canonical SMILES for prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate is C=CC(=O)OC(=O)C(O)CC(=O)C(=C)C.
What is the InChIKey of prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate?
The InChIKey is NDSGUJRIWLONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-9(13)15-10(14)8(12)5-7(11)6(2)3/h4,8,12H,1-2,5H2,3H3.
What are the key properties of prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate?
prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate has a molecular weight of 212.20 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 142740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).