(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid

C13H17NO3 — CID 82525989

IUPAC(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid
SMILESCCCn1c(C)cc(C)c(/C=C/C(=O)O)c1=O
InChIInChI=1S/C13H17NO3/c1-4-7-14-10(3)8-9(2)11(13(14)17)5-6-12(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)/b6-5+
InChIKeyGEVVLTBVYSTWEK-AATRIKPKSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds4

About (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid

(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 82525989) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid
PubChem CID82525989
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid
SMILESCCCn1c(C)cc(C)c(/C=C/C(=O)O)c1=O
InChIInChI=1S/C13H17NO3/c1-4-7-14-10(3)8-9(2)11(13(14)17)5-6-12(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)/b6-5+
InChIKeyGEVVLTBVYSTWEK-AATRIKPKSA-N
XLogP1.97
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
CID 82269151
1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbaldehyde
CID 82526221
2-(6-methyl-2-oxo-1-propyl-3-pyridinyl)acetic acid
CID 82525356
(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid
CID 82446627
3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoic acid
CID 151236325
1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
CID 107007551
(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82524768
3-(ethylaminomethyl)-4,6-dimethyl-1-pentylpyridin-2-one
CID 82525846
4,6-dimethyl-2-oxo-1-(3-oxobutyl)pyridine-3-carbonitrile
CID 84614931
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
CID 87834674
3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
CID 82525308
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 66856039

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid (CID 82525989) is (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid is CCCn1c(C)cc(C)c(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is GEVVLTBVYSTWEK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-7-14-10(3)8-9(2)11(13(14)17)5-6-12(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 82525989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).