hex-5-enoyl pyridine-3-carboxylate

C12H13NO3 — CID 175156947

IUPAChex-5-enoyl pyridine-3-carboxylate
SMILESC=CCCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C12H13NO3/c1-2-3-4-7-11(14)16-12(15)10-6-5-8-13-9-10/h2,5-6,8-9H,1,3-4,7H2
InChIKeyLKRGSCBQCXAEAS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds5

About hex-5-enoyl pyridine-3-carboxylate

hex-5-enoyl pyridine-3-carboxylate (PubChem CID 175156947) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is hex-5-enoyl pyridine-3-carboxylate.

Molecular Properties

Compound Namehex-5-enoyl pyridine-3-carboxylate
PubChem CID175156947
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namehex-5-enoyl pyridine-3-carboxylate
SMILESC=CCCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C12H13NO3/c1-2-3-4-7-11(14)16-12(15)10-6-5-8-13-9-10/h2,5-6,8-9H,1,3-4,7H2
InChIKeyLKRGSCBQCXAEAS-UHFFFAOYSA-N
XLogP2.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pent-4-enoyl pyridine-3-carboxylate
CID 175164052
dodecanoyl pyridine-3-carboxylate
CID 23450156
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
undec-10-enoyl 4-hydroxybenzoate
CID 173176022
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
CID 68572096
2-oxoethyl pyridine-3-carboxylate
CID 54542225
2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
CID 57477005
(111C)methyl pyridine-3-carboxylate
CID 11309537
dibenzoyl octanedioate
CID 175475842

Frequently Asked Questions

What is the IUPAC name of hex-5-enoyl pyridine-3-carboxylate?
The IUPAC name of hex-5-enoyl pyridine-3-carboxylate (CID 175156947) is hex-5-enoyl pyridine-3-carboxylate.
What is the SMILES notation for hex-5-enoyl pyridine-3-carboxylate?
The canonical SMILES for hex-5-enoyl pyridine-3-carboxylate is C=CCCCC(=O)OC(=O)c1cccnc1.
What is the InChIKey of hex-5-enoyl pyridine-3-carboxylate?
The InChIKey is LKRGSCBQCXAEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-4-7-11(14)16-12(15)10-6-5-8-13-9-10/h2,5-6,8-9H,1,3-4,7H2.
What are the key properties of hex-5-enoyl pyridine-3-carboxylate?
hex-5-enoyl pyridine-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enoyl pyridine-3-carboxylate is sourced from PubChem (CID 175156947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).