(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid

C20H27NO5 — CID 175483643

IUPAC(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid
SMILESCCCCc1ccc(C(=O)CCCCCCOC(=O)/C=C/C(=O)O)nc1
InChIInChI=1S/C20H27NO5/c1-2-3-8-16-10-11-17(21-15-16)18(22)9-6-4-5-7-14-26-20(25)13-12-19(23)24/h10-13,15H,2-9,14H2,1H3,(H,23,24)/b13-12+
InChIKeyTYPWPPJIHJLHLQ-OUKQBFOZSA-N
MW361.44 g/mol
LogP3.74
Rot. Bonds13

About (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid

(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid (PubChem CID 175483643) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid
PubChem CID175483643
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid
SMILESCCCCc1ccc(C(=O)CCCCCCOC(=O)/C=C/C(=O)O)nc1
InChIInChI=1S/C20H27NO5/c1-2-3-8-16-10-11-17(21-15-16)18(22)9-6-4-5-7-14-26-20(25)13-12-19(23)24/h10-13,15H,2-9,14H2,1H3,(H,23,24)/b13-12+
InChIKeyTYPWPPJIHJLHLQ-OUKQBFOZSA-N
XLogP3.74
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
CID 66692091
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
2-aminoethyl 5-butylpyridine-2-carboxylate
CID 54300012
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873

Frequently Asked Questions

What is the IUPAC name of (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid (CID 175483643) is (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid is CCCCc1ccc(C(=O)CCCCCCOC(=O)/C=C/C(=O)O)nc1.
What is the InChIKey of (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid?
The InChIKey is TYPWPPJIHJLHLQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H27NO5/c1-2-3-8-16-10-11-17(21-15-16)18(22)9-6-4-5-7-14-26-20(25)13-12-19(23)24/h10-13,15H,2-9,14H2,1H3,(H,23,24)/b13-12+.
What are the key properties of (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid?
(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 175483643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).