(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate

C11H16O4 — CID 174742052

IUPAC(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
SMILESC=CC(=O)C(C)(CCO)OC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-5-9(13)11(4,6-7-12)15-10(14)8(2)3/h5,12H,1-2,6-7H2,3-4H3
InChIKeyCRVNGAAJNWCJEB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.00
Rot. Bonds6

About (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate

(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate (PubChem CID 174742052) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
PubChem CID174742052
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
SMILESC=CC(=O)C(C)(CCO)OC(=O)C(=C)C
InChIInChI=1S/C11H16O4/c1-5-9(13)11(4,6-7-12)15-10(14)8(2)3/h5,12H,1-2,6-7H2,3-4H3
InChIKeyCRVNGAAJNWCJEB-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

[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
CID 174983406
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
(1-amino-2-methyl-1-oxohexan-2-yl) 2-methylprop-2-enoate
CID 174478502
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
CID 140807533
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89265326
4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one
CID 174640425
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate (CID 174742052) is (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate is C=CC(=O)C(C)(CCO)OC(=O)C(=C)C.
What is the InChIKey of (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The InChIKey is CRVNGAAJNWCJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-9(13)11(4,6-7-12)15-10(14)8(2)3/h5,12H,1-2,6-7H2,3-4H3.
What are the key properties of (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 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 (1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 174742052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).