3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate

C12H19NO4 — CID 166639016

IUPAC3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate
SMILESC=C(C(O)(CC(=O)[O-])C(=O)C1CC1)[N+](C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(13(2,3)4)12(17,7-10(14)15)11(16)9-5-6-9/h9,17H,1,5-7H2,2-4H3
InChIKeySHGRVZURPSRPDE-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.94
Rot. Bonds6

About 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate

3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate (PubChem CID 166639016) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate
PubChem CID166639016
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate
SMILESC=C(C(O)(CC(=O)[O-])C(=O)C1CC1)[N+](C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(13(2,3)4)12(17,7-10(14)15)11(16)9-5-6-9/h9,17H,1,5-7H2,2-4H3
InChIKeySHGRVZURPSRPDE-UHFFFAOYSA-N
XLogP-0.94
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride
CID 131715698
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate
CID 170925301
1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one
CID 160987153
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate
CID 175759991
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3,5-dihydroxy-3-methylpentanoate;tetramethylazanium
CID 175459408
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate?
The IUPAC name of 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate (CID 166639016) is 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate?
The canonical SMILES for 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate is C=C(C(O)(CC(=O)[O-])C(=O)C1CC1)[N+](C)(C)C.
What is the InChIKey of 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate?
The InChIKey is SHGRVZURPSRPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(13(2,3)4)12(17,7-10(14)15)11(16)9-5-6-9/h9,17H,1,5-7H2,2-4H3.
What are the key properties of 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate?
3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate has a molecular weight of 241.29 g/mol, XLogP of -0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-3-hydroxy-4-(trimethylazaniumyl)pent-4-enoate is sourced from PubChem (CID 166639016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).