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

C11H16O5 — CID 88712972

IUPAC(1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)C(=C)C)C(O)CO
InChIInChI=1S/C11H16O5/c1-6(2)9(14)10(8(13)5-12)16-11(15)7(3)4/h8,10,12-13H,1,3,5H2,2,4H3
InChIKeyNROAINXTXORVQU-UHFFFAOYSA-N
MW228.24 g/mol
LogP-0.03
Rot. Bonds6

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

(1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate (PubChem CID 88712972) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
PubChem CID88712972
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(=O)C(=C)C)C(O)CO
InChIInChI=1S/C11H16O5/c1-6(2)9(14)10(8(13)5-12)16-11(15)7(3)4/h8,10,12-13H,1,3,5H2,2,4H3
InChIKeyNROAINXTXORVQU-UHFFFAOYSA-N
XLogP-0.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate (CID 88712972) is (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(=O)C(=C)C)C(O)CO.
What is the InChIKey of (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
The InChIKey is NROAINXTXORVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(2)9(14)10(8(13)5-12)16-11(15)7(3)4/h8,10,12-13H,1,3,5H2,2,4H3.
What are the key properties of (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate?
(1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate has a molecular weight of 228.24 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 88712972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).