(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium

C9H18NO3+ — CID 88740584

IUPAC(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
SMILESC=CC(=O)C(O)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H18NO3/c1-5-7(11)9(13)8(12)6-10(2,3)4/h5,8-9,12-13H,1,6H2,2-4H3/q+1
InChIKeyOWJNTGRXRFDEPS-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.83
Rot. Bonds5

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

(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium (PubChem CID 88740584) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium.

Molecular Properties

Compound Name(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
PubChem CID88740584
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
SMILESC=CC(=O)C(O)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H18NO3/c1-5-7(11)9(13)8(12)6-10(2,3)4/h5,8-9,12-13H,1,6H2,2-4H3/q+1
InChIKeyOWJNTGRXRFDEPS-UHFFFAOYSA-N
XLogP-0.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one
CID 174301593
trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
CID 174666156
diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
CID 88595815
2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
CID 160609896
(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
CID 140897773
(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
CID 172827450
6-hexoxy-4,5-dihydroxyhex-1-en-3-one
CID 174551719
trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
2-(carboxymethyl)but-3-enyl-trimethylazanium
CID 91397214

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium?
The IUPAC name of (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium (CID 88740584) is (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium.
What is the SMILES notation for (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium?
The canonical SMILES for (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium is C=CC(=O)C(O)C(O)C[N+](C)(C)C.
What is the InChIKey of (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium?
The InChIKey is OWJNTGRXRFDEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-5-7(11)9(13)8(12)6-10(2,3)4/h5,8-9,12-13H,1,6H2,2-4H3/q+1.
What are the key properties of (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium?
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium has a molecular weight of 188.25 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium is sourced from PubChem (CID 88740584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).