3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate

C10H19NO3 — CID 90135744

IUPAC3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CC(CC)C(O)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C10H19NO3/c1-6-8(7-2)10(14,9(12)13)11(3,4)5/h6,8,14H,1,7H2,2-5H3
InChIKeyJGMCXHBHKPRFBN-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.66
Rot. Bonds5

About 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate

3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate (PubChem CID 90135744) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate
PubChem CID90135744
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CC(CC)C(O)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C10H19NO3/c1-6-8(7-2)10(14,9(12)13)11(3,4)5/h6,8,14H,1,7H2,2-5H3
InChIKeyJGMCXHBHKPRFBN-UHFFFAOYSA-N
XLogP-0.66
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carboxy-2-(trimethylazaniumyl)butanoate
CID 22046213
(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
CID 87773733
(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
CID 87453418
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
CID 151459288
3-ethyl-4,4,5-trimethylhex-1-ene
CID 22107331
methane;tetrakis(prop-2-enoate);tetrakis(tetramethylazanium)
CID 158693664
2-ethoxybut-3-enoate
CID 22378460
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate?
The IUPAC name of 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate (CID 90135744) is 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate.
What is the SMILES notation for 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate?
The canonical SMILES for 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate is C=CC(CC)C(O)(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate?
The InChIKey is JGMCXHBHKPRFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-6-8(7-2)10(14,9(12)13)11(3,4)5/h6,8,14H,1,7H2,2-5H3.
What are the key properties of 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate?
3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate has a molecular weight of 201.27 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate is sourced from PubChem (CID 90135744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).