2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone

C14H20INO2 — CID 142532081

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone
SMILESC=C/C=C(\C=C)COCC(=O)N1CCCC(I)C1
InChIInChI=1S/C14H20INO2/c1-3-6-12(4-2)10-18-11-14(17)16-8-5-7-13(15)9-16/h3-4,6,13H,1-2,5,7-11H2/b12-6+
InChIKeyMRRYSKKQUYRKAT-WUXMJOGZSA-N
MW361.22 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone

2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone (PubChem CID 142532081) has the molecular formula C14H20INO2 and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone
PubChem CID142532081
Molecular FormulaC14H20INO2
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone
SMILESC=C/C=C(\C=C)COCC(=O)N1CCCC(I)C1
InChIInChI=1S/C14H20INO2/c1-3-6-12(4-2)10-18-11-14(17)16-8-5-7-13(15)9-16/h3-4,6,13H,1-2,5,7-11H2/b12-6+
InChIKeyMRRYSKKQUYRKAT-WUXMJOGZSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-ethenylpenta-2,4-dienyl] 4-(dimethylamino)azepane-1-carboxylate
CID 143632095
[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
CID 178029392
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
1-[(3R)-3-ethylpiperidin-1-yl]-2-methoxyethanone
CID 155354237
2-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 60662012
(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidine-3-carboxylic acid
CID 81118783
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
1-[2-(2-methoxyethoxy)acetyl]piperidine-3-carboxylic acid
CID 43355934

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone (CID 142532081) is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone is C=C/C=C(\C=C)COCC(=O)N1CCCC(I)C1.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone?
The InChIKey is MRRYSKKQUYRKAT-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H20INO2/c1-3-6-12(4-2)10-18-11-14(17)16-8-5-7-13(15)9-16/h3-4,6,13H,1-2,5,7-11H2/b12-6+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone?
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone has a molecular weight of 361.22 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-(3-iodopiperidin-1-yl)ethanone is sourced from PubChem (CID 142532081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).