oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate

C15H31O9+ — CID 159118424

IUPACoxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate
SMILESCC(=O)/C=C(/C)O.CC(=O)CC(C)(O)O.CC(=O)CC(C)=O.O.[OH3+]
InChIInChI=1S/C5H10O3.2C5H8O2.2H2O/c1-4(6)3-5(2,7)8;2*1-4(6)3-5(2)7;;/h7-8H,3H2,1-2H3;3H2,1-2H3;3,6H,1-2H3;2*1H2/p+1/b;;4-3-;;
InChIKeyDDYYSXCZIHDONC-NPDUFXBMSA-O
MW355.40 g/mol
LogP-0.49
Rot. Bonds5

About oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate

oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate (PubChem CID 159118424) has the molecular formula C15H31O9+ and a molecular weight of 355.40 g/mol. Its IUPAC name is oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate.

Molecular Properties

Compound Nameoxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate
PubChem CID159118424
Molecular FormulaC15H31O9+
Molecular Weight355.40 g/mol
Exact Mass355.20
IUPAC Nameoxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate
SMILESCC(=O)/C=C(/C)O.CC(=O)CC(C)(O)O.CC(=O)CC(C)=O.O.[OH3+]
InChIInChI=1S/C5H10O3.2C5H8O2.2H2O/c1-4(6)3-5(2,7)8;2*1-4(6)3-5(2)7;;/h7-8H,3H2,1-2H3;3H2,1-2H3;3,6H,1-2H3;2*1H2/p+1/b;;4-3-;;
InChIKeyDDYYSXCZIHDONC-NPDUFXBMSA-O
XLogP-0.49
TPSA193.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione
CID 88642678
(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-4-en-2-one;nickel
CID 134991998
bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one
CID 87174880
2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
CID 88674549
(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)
CID 88683643
bis((Z)-4-hydroxypent-3-en-2-one);pentane-2,4-dione
CID 160473811
aluminum;bis(3-oxobutanoate);(Z)-4-oxopent-2-en-2-olate
CID 173097150
3-Oxobutanoic acid;pent-2-en-2-ol
CID 173446664
5-Hydroxy-3-oxohept-4-enoic acid
CID 173631335
(Z)-5-hydroxy-3-oxohept-4-enoic acid
CID 102152924
(Z)-5-hydroxy-3-oxooct-4-enoic acid
CID 102152926

Frequently Asked Questions

What is the IUPAC name of oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate?
The IUPAC name of oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate (CID 159118424) is oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate.
What is the SMILES notation for oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate?
The canonical SMILES for oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate is CC(=O)/C=C(/C)O.CC(=O)CC(C)(O)O.CC(=O)CC(C)=O.O.[OH3+].
What is the InChIKey of oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate?
The InChIKey is DDYYSXCZIHDONC-NPDUFXBMSA-O. The full InChI is InChI=1S/C5H10O3.2C5H8O2.2H2O/c1-4(6)3-5(2,7)8;2*1-4(6)3-5(2)7;;/h7-8H,3H2,1-2H3;3H2,1-2H3;3,6H,1-2H3;2*1H2/p+1/b;;4-3-;;.
What are the key properties of oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate?
oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate has a molecular weight of 355.40 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate is sourced from PubChem (CID 159118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).