(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

C11H16O4 — CID 58769641

IUPAC(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-7(2)10(13)5-9(12)6-15-11(14)8(3)4/h9,12H,1,3,5-6H2,2,4H3
InChIKeyODIDBLIFIZEHTE-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.00
Rot. Bonds6

About (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (PubChem CID 58769641) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
PubChem CID58769641
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-7(2)10(13)5-9(12)6-15-11(14)8(3)4/h9,12H,1,3,5-6H2,2,4H3
InChIKeyODIDBLIFIZEHTE-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propyl glycerol methacrylate
CID 19940264
2-Hydroxyethyl 3-hydroxy-2-methylidenehexanoate
CID 14715960
2-Hydroxypropyl 2-methylidenehexanoate
CID 21735097
2-Hydroxypropyl 4-hydroxy-2-methylidenepentanoate
CID 23192308
3-(1-Hydroxypentan-2-yloxycarbonyl)but-3-enoic acid
CID 53723325
Hexyl 3-hydroxy-2-methylidenepentanoate
CID 54133247
3-(2-Ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid
CID 54445651
(2-Hydroxycyclohexyl) 2-methylidenebutanoate
CID 57122726
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
2-Hydroxyethyl 4-hydroxy-2-methylidenepentanoate
CID 57289136
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 2-methylprop-2-enoate
CID 57661256
2-[1-(5-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
CID 58766354

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (CID 58769641) is (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CC(O)COC(=O)C(=C)C.
What is the InChIKey of (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The InChIKey is ODIDBLIFIZEHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)10(13)5-9(12)6-15-11(14)8(3)4/h9,12H,1,3,5-6H2,2,4H3.
What are the key properties of (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
(2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58769641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).