(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate

C10H14O5 — CID 138683493

IUPAC(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)C(O)COC(=O)C(=C)C
InChIInChI=1S/C10H14O5/c1-4-7(11)9(13)8(12)5-15-10(14)6(2)3/h4,8-9,12-13H,1-2,5H2,3H3
InChIKeyNIZRLRVGGWXGPQ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.42
Rot. Bonds6

About (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate

(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate (PubChem CID 138683493) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
PubChem CID138683493
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)C(O)COC(=O)C(=C)C
InChIInChI=1S/C10H14O5/c1-4-7(11)9(13)8(12)5-15-10(14)6(2)3/h4,8-9,12-13H,1-2,5H2,3H3
InChIKeyNIZRLRVGGWXGPQ-UHFFFAOYSA-N
XLogP-0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.42
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 (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate (CID 138683493) is (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate is C=CC(=O)C(O)C(O)COC(=O)C(=C)C.
What is the InChIKey of (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The InChIKey is NIZRLRVGGWXGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(11)9(13)8(12)5-15-10(14)6(2)3/h4,8-9,12-13H,1-2,5H2,3H3.
What are the key properties of (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate?
(2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate has a molecular weight of 214.22 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 138683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).