pyridin-2-ylmethyl (E)-2-propylhex-2-enoate

C15H21NO2 — CID 102384711

IUPACpyridin-2-ylmethyl (E)-2-propylhex-2-enoate
SMILESCCC/C=C(\CCC)C(=O)OCc1ccccn1
InChIInChI=1S/C15H21NO2/c1-3-5-9-13(8-4-2)15(17)18-12-14-10-6-7-11-16-14/h6-7,9-11H,3-5,8,12H2,1-2H3/b13-9+
InChIKeyBYQPANMREBFGHX-UKTHLTGXSA-N
MW247.34 g/mol
LogP3.65
Rot. Bonds7

About pyridin-2-ylmethyl (E)-2-propylhex-2-enoate

pyridin-2-ylmethyl (E)-2-propylhex-2-enoate (PubChem CID 102384711) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is pyridin-2-ylmethyl (E)-2-propylhex-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (E)-2-propylhex-2-enoate
PubChem CID102384711
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namepyridin-2-ylmethyl (E)-2-propylhex-2-enoate
SMILESCCC/C=C(\CCC)C(=O)OCc1ccccn1
InChIInChI=1S/C15H21NO2/c1-3-5-9-13(8-4-2)15(17)18-12-14-10-6-7-11-16-14/h6-7,9-11H,3-5,8,12H2,1-2H3/b13-9+
InChIKeyBYQPANMREBFGHX-UKTHLTGXSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-2-ylmethyl (E)-hept-2-enoate
CID 11053158
N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
CID 11458652
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
pyridin-2-ylmethyl 3-trimethylsilylpropanoate
CID 11962004
pyridin-2-ylmethyl 2-propyl-1,3-thiazole-5-carboxylate
CID 21415069
N'-(2-pyridin-2-ylacetyl)pentanehydrazide
CID 91075847

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (E)-2-propylhex-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (E)-2-propylhex-2-enoate (CID 102384711) is pyridin-2-ylmethyl (E)-2-propylhex-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (E)-2-propylhex-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (E)-2-propylhex-2-enoate is CCC/C=C(\CCC)C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (E)-2-propylhex-2-enoate?
The InChIKey is BYQPANMREBFGHX-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-9-13(8-4-2)15(17)18-12-14-10-6-7-11-16-14/h6-7,9-11H,3-5,8,12H2,1-2H3/b13-9+.
What are the key properties of pyridin-2-ylmethyl (E)-2-propylhex-2-enoate?
pyridin-2-ylmethyl (E)-2-propylhex-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (E)-2-propylhex-2-enoate is sourced from PubChem (CID 102384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).