2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate

C16H23NO3 — CID 86796842

IUPAC2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate
SMILESC=CCCC(C)(C)OC(=O)c1cncc(OC(C)C)c1
InChIInChI=1S/C16H23NO3/c1-6-7-8-16(4,5)20-15(18)13-9-14(11-17-10-13)19-12(2)3/h6,9-12H,1,7-8H2,2-5H3
InChIKeyIVTGLELEGLOEJY-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.77
Rot. Bonds7

About 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate

2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate (PubChem CID 86796842) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate
PubChem CID86796842
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate
SMILESC=CCCC(C)(C)OC(=O)c1cncc(OC(C)C)c1
InChIInChI=1S/C16H23NO3/c1-6-7-8-16(4,5)20-15(18)13-9-14(11-17-10-13)19-12(2)3/h6,9-12H,1,7-8H2,2-5H3
InChIKeyIVTGLELEGLOEJY-UHFFFAOYSA-N
XLogP3.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate 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

1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one
CID 103453607
4-amino-2-methyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116594885
2-amino-2-ethyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116592678
2-methyl-2-methylsulfonyl-1-(5-propan-2-yloxy-3-pyridinyl)propan-1-one
CID 115794538
N-(3-hydroxy-2,2,4-trimethylpentyl)-5-propan-2-yloxypyridine-3-carboxamide
CID 109380782
1-(5-propan-2-yloxy-3-pyridinyl)-2-propylpentan-1-one
CID 115794638
3-(ethylamino)-2-methyl-1-(5-propan-2-yloxy-3-pyridinyl)propan-1-one
CID 116565258
2-piperidin-4-yl-1-(5-propan-2-yloxy-3-pyridinyl)ethanone
CID 116559903
(5-methylfuran-3-yl)-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 115794614
7-amino-1-(5-propan-2-yloxy-3-pyridinyl)heptan-1-one
CID 116551477
1-(5-propan-2-yloxy-3-pyridinyl)-2-pyrrolidin-2-ylethanone
CID 116560870
5-pentan-2-yloxypyridine-3-carboxylic acid
CID 107890063

Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate (CID 86796842) is 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate is C=CCCC(C)(C)OC(=O)c1cncc(OC(C)C)c1.
What is the InChIKey of 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is IVTGLELEGLOEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-7-8-16(4,5)20-15(18)13-9-14(11-17-10-13)19-12(2)3/h6,9-12H,1,7-8H2,2-5H3.
What are the key properties of 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate?
2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 86796842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).