[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate

C15H21NO3 — CID 58630625

IUPAC[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
SMILESCC(=O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCN(C)C1
InChIInChI=1S/C15H21NO3/c1-12(17)6-7-13(2)19-15(18)9-8-14-5-4-10-16(3)11-14/h5-9,13H,4,10-11H2,1-3H3/b7-6-,9-8+/t13-/m1/s1
InChIKeyZKIXCBQYIPZGIQ-WKDINJDHSA-N
MW263.34 g/mol
LogP1.88
Rot. Bonds5

About [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate

[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate (PubChem CID 58630625) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
PubChem CID58630625
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
SMILESCC(=O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCN(C)C1
InChIInChI=1S/C15H21NO3/c1-12(17)6-7-13(2)19-15(18)9-8-14-5-4-10-16(3)11-14/h5-9,13H,4,10-11H2,1-3H3/b7-6-,9-8+/t13-/m1/s1
InChIKeyZKIXCBQYIPZGIQ-WKDINJDHSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The IUPAC name of [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate (CID 58630625) is [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The canonical SMILES for [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate is CC(=O)/C=C\[C@@H](C)OC(=O)/C=C/C1=CCCN(C)C1.
What is the InChIKey of [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The InChIKey is ZKIXCBQYIPZGIQ-WKDINJDHSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12(17)6-7-13(2)19-15(18)9-8-14-5-4-10-16(3)11-14/h5-9,13H,4,10-11H2,1-3H3/b7-6-,9-8+/t13-/m1/s1.
What are the key properties of [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 58630625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).