bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate

C22H34O10 — CID 154220899

IUPACbis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate
SMILESC=CC(=O)C(O)C(O)COC(=O)CCCCCCCCC(=O)OCC(O)C(O)C(=O)C=C
InChIInChI=1S/C22H34O10/c1-3-15(23)21(29)17(25)13-31-19(27)11-9-7-5-6-8-10-12-20(28)32-14-18(26)22(30)16(24)4-2/h3-4,17-18,21-22,25-26,29-30H,1-2,5-14H2
InChIKeyIZPPNSMIJXVGNV-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.15
Rot. Bonds19

About bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate

bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate (PubChem CID 154220899) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate.

Molecular Properties

Compound Namebis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate
PubChem CID154220899
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namebis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate
SMILESC=CC(=O)C(O)C(O)COC(=O)CCCCCCCCC(=O)OCC(O)C(O)C(=O)C=C
InChIInChI=1S/C22H34O10/c1-3-15(23)21(29)17(25)13-31-19(27)11-9-7-5-6-8-10-12-20(28)32-14-18(26)22(30)16(24)4-2/h3-4,17-18,21-22,25-26,29-30H,1-2,5-14H2
InChIKeyIZPPNSMIJXVGNV-UHFFFAOYSA-N
XLogP0.15
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate?
The IUPAC name of bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate (CID 154220899) is bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate.
What is the SMILES notation for bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate?
The canonical SMILES for bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate is C=CC(=O)C(O)C(O)COC(=O)CCCCCCCCC(=O)OCC(O)C(O)C(=O)C=C.
What is the InChIKey of bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate?
The InChIKey is IZPPNSMIJXVGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O10/c1-3-15(23)21(29)17(25)13-31-19(27)11-9-7-5-6-8-10-12-20(28)32-14-18(26)22(30)16(24)4-2/h3-4,17-18,21-22,25-26,29-30H,1-2,5-14H2.
What are the key properties of bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate?
bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate has a molecular weight of 458.50 g/mol, XLogP of 0.15, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxy-4-oxohex-5-enyl) decanedioate is sourced from PubChem (CID 154220899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).