(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium

C9H18NO2+ — CID 87773733

IUPAC(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
SMILESC=CC(=O)C(O)(CC)[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-8(11)9(12,7-2)10(3,4)5/h6,12H,1,7H2,2-5H3/q+1
InChIKeyGUCIDXPXUIPEEZ-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.55
Rot. Bonds4

About (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium

(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium (PubChem CID 87773733) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
PubChem CID87773733
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
SMILESC=CC(=O)C(O)(CC)[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-8(11)9(12,7-2)10(3,4)5/h6,12H,1,7H2,2-5H3/q+1
InChIKeyGUCIDXPXUIPEEZ-UHFFFAOYSA-N
XLogP0.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-oxohex-5-en-3-yl)-triethylazanium
CID 157154934
2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
CID 87453418
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
4-(diethylamino)-4-ethylhex-1-en-3-one
CID 79061518
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
4-(ethylamino)-4-methylpent-1-en-3-one
CID 116566077
4,4-difluoropent-1-en-3-one
CID 89392918
3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate
CID 90135744
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium?
The IUPAC name of (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium (CID 87773733) is (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium.
What is the SMILES notation for (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium?
The canonical SMILES for (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium is C=CC(=O)C(O)(CC)[N+](C)(C)C.
What is the InChIKey of (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium?
The InChIKey is GUCIDXPXUIPEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-6-8(11)9(12,7-2)10(3,4)5/h6,12H,1,7H2,2-5H3/q+1.
What are the key properties of (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium?
(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium has a molecular weight of 172.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium is sourced from PubChem (CID 87773733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).