3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate

C16H21NO4 — CID 142208801

IUPAC3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate
SMILESCC(=O)OCCCOC(=O)CC/C=C/c1ccc(C)nc1
InChIInChI=1S/C16H21NO4/c1-13-8-9-15(12-17-13)6-3-4-7-16(19)21-11-5-10-20-14(2)18/h3,6,8-9,12H,4-5,7,10-11H2,1-2H3/b6-3+
InChIKeyGWFVFWGQQOHWOY-ZZXKWVIFSA-N
MW291.35 g/mol
LogP2.68
Rot. Bonds8

About 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate

3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate (PubChem CID 142208801) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate.

Molecular Properties

Compound Name3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate
PubChem CID142208801
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate
SMILESCC(=O)OCCCOC(=O)CC/C=C/c1ccc(C)nc1
InChIInChI=1S/C16H21NO4/c1-13-8-9-15(12-17-13)6-3-4-7-16(19)21-11-5-10-20-14(2)18/h3,6,8-9,12H,4-5,7,10-11H2,1-2H3/b6-3+
InChIKeyGWFVFWGQQOHWOY-ZZXKWVIFSA-N
XLogP2.68
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate?
The IUPAC name of 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate (CID 142208801) is 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate.
What is the SMILES notation for 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate?
The canonical SMILES for 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate is CC(=O)OCCCOC(=O)CC/C=C/c1ccc(C)nc1.
What is the InChIKey of 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate?
The InChIKey is GWFVFWGQQOHWOY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21NO4/c1-13-8-9-15(12-17-13)6-3-4-7-16(19)21-11-5-10-20-14(2)18/h3,6,8-9,12H,4-5,7,10-11H2,1-2H3/b6-3+.
What are the key properties of 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate?
3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropyl (E)-5-(6-methyl-3-pyridinyl)pent-4-enoate is sourced from PubChem (CID 142208801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).