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

C13H17NO2 — CID 11053158

IUPACpyridin-2-ylmethyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCc1ccccn1
InChIInChI=1S/C13H17NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h5-10H,2-4,11H2,1H3/b9-5+
InChIKeyVUCAWVHCWFQMFN-WEVVVXLNSA-N
MW219.28 g/mol
LogP2.87
Rot. Bonds6

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

pyridin-2-ylmethyl (E)-hept-2-enoate (PubChem CID 11053158) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is pyridin-2-ylmethyl (E)-hept-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (E)-hept-2-enoate
PubChem CID11053158
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namepyridin-2-ylmethyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCc1ccccn1
InChIInChI=1S/C13H17NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h5-10H,2-4,11H2,1H3/b9-5+
InChIKeyVUCAWVHCWFQMFN-WEVVVXLNSA-N
XLogP2.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyridin-2-ylmethyl (E)-hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl (E)-2-propylhex-2-enoate
CID 102384711
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
benzyl hex-2-enoate
CID 3828590
ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 80545663
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
pyridin-2-ylmethyl 2-deuterio-2-diazoacetate
CID 102200268
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
N'-(2-pyridin-2-ylacetyl)pentanehydrazide
CID 91075847

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (E)-hept-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (E)-hept-2-enoate (CID 11053158) is pyridin-2-ylmethyl (E)-hept-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (E)-hept-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (E)-hept-2-enoate?
The InChIKey is VUCAWVHCWFQMFN-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h5-10H,2-4,11H2,1H3/b9-5+.
What are the key properties of pyridin-2-ylmethyl (E)-hept-2-enoate?
pyridin-2-ylmethyl (E)-hept-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (E)-hept-2-enoate is sourced from PubChem (CID 11053158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).