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

C9H12O5 — CID 87214790

IUPAC(1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(O)CO
InChIInChI=1S/C9H12O5/c1-3-6(11)9(7(12)5-10)14-8(13)4-2/h3-4,7,9-10,12H,1-2,5H2
InChIKeyZEIMAYCVJDZKHY-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.81
Rot. Bonds6

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

(1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate (PubChem CID 87214790) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
PubChem CID87214790
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(O)CO
InChIInChI=1S/C9H12O5/c1-3-6(11)9(7(12)5-10)14-8(13)4-2/h3-4,7,9-10,12H,1-2,5H2
InChIKeyZEIMAYCVJDZKHY-UHFFFAOYSA-N
XLogP-0.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.81
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-4-oxohex-5-en-3-yl) prop-2-enoate?
The IUPAC name of (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate (CID 87214790) is (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate.
What is the SMILES notation for (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate?
The canonical SMILES for (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate is C=CC(=O)OC(C(=O)C=C)C(O)CO.
What is the InChIKey of (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate?
The InChIKey is ZEIMAYCVJDZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-6(11)9(7(12)5-10)14-8(13)4-2/h3-4,7,9-10,12H,1-2,5H2.
What are the key properties of (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate?
(1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate has a molecular weight of 200.19 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate is sourced from PubChem (CID 87214790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).