tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate

C17H23NO4 — CID 163938579

IUPACtert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate
SMILESCC(C)(C)OC(=O)CCCCOC(=O)/C=C/c1ccccn1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)9-5-7-13-21-15(19)11-10-14-8-4-6-12-18-14/h4,6,8,10-12H,5,7,9,13H2,1-3H3/b11-10+
InChIKeyBDFPQVDANQZTRO-ZHACJKMWSA-N
MW305.37 g/mol
LogP3.15
Rot. Bonds7

About tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate

tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate (PubChem CID 163938579) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate
PubChem CID163938579
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate
SMILESCC(C)(C)OC(=O)CCCCOC(=O)/C=C/c1ccccn1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)9-5-7-13-21-15(19)11-10-14-8-4-6-12-18-14/h4,6,8,10-12H,5,7,9,13H2,1-3H3/b11-10+
InChIKeyBDFPQVDANQZTRO-ZHACJKMWSA-N
XLogP3.15
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
CID 176683313
tert-butyl N-[2-(3-pyridin-2-ylprop-2-enoylamino)ethyl]carbamate
CID 103598780
tert-butyl 5-amino-5-(pyridin-2-ylamino)pentanoate
CID 174448604
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
propan-2-yl (E)-3-pyridin-2-ylprop-2-enoate
CID 11148208
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
tert-butyl 3-pyrazin-2-ylprop-2-enoate
CID 72519066
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
tert-butyl N-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]carbamate
CID 102416606
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate?
The IUPAC name of tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate (CID 163938579) is tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate.
What is the SMILES notation for tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate?
The canonical SMILES for tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate is CC(C)(C)OC(=O)CCCCOC(=O)/C=C/c1ccccn1.
What is the InChIKey of tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate?
The InChIKey is BDFPQVDANQZTRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)9-5-7-13-21-15(19)11-10-14-8-4-6-12-18-14/h4,6,8,10-12H,5,7,9,13H2,1-3H3/b11-10+.
What are the key properties of tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate?
tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate has a molecular weight of 305.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-3-pyridin-2-ylprop-2-enoyl]oxypentanoate is sourced from PubChem (CID 163938579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).