pyridin-3-ylmethyl hex-2-enoate

C12H15NO2 — CID 173039586

IUPACpyridin-3-ylmethyl hex-2-enoate
SMILESCCCC=CC(=O)OCc1cccnc1
InChIInChI=1S/C12H15NO2/c1-2-3-4-7-12(14)15-10-11-6-5-8-13-9-11/h4-9H,2-3,10H2,1H3
InChIKeyZBVHMYHJUVLTPV-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.48
Rot. Bonds5

About pyridin-3-ylmethyl hex-2-enoate

pyridin-3-ylmethyl hex-2-enoate (PubChem CID 173039586) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is pyridin-3-ylmethyl hex-2-enoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl hex-2-enoate
PubChem CID173039586
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namepyridin-3-ylmethyl hex-2-enoate
SMILESCCCC=CC(=O)OCc1cccnc1
InChIInChI=1S/C12H15NO2/c1-2-3-4-7-12(14)15-10-11-6-5-8-13-9-11/h4-9H,2-3,10H2,1H3
InChIKeyZBVHMYHJUVLTPV-UHFFFAOYSA-N
XLogP2.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.48
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-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
CID 91726940
benzyl hex-2-enoate
CID 3828590
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326813
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl hex-2-enoate?
The IUPAC name of pyridin-3-ylmethyl hex-2-enoate (CID 173039586) is pyridin-3-ylmethyl hex-2-enoate.
What is the SMILES notation for pyridin-3-ylmethyl hex-2-enoate?
The canonical SMILES for pyridin-3-ylmethyl hex-2-enoate is CCCC=CC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl hex-2-enoate?
The InChIKey is ZBVHMYHJUVLTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-7-12(14)15-10-11-6-5-8-13-9-11/h4-9H,2-3,10H2,1H3.
What are the key properties of pyridin-3-ylmethyl hex-2-enoate?
pyridin-3-ylmethyl hex-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl hex-2-enoate is sourced from PubChem (CID 173039586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).