4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid

C15H21NO3 — CID 3115390

IUPAC4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid
SMILESC=CCC1C=CCC(CC=C)N1C(=O)CCC(=O)O
InChIInChI=1S/C15H21NO3/c1-3-6-12-8-5-9-13(7-4-2)16(12)14(17)10-11-15(18)19/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19)
InChIKeyWBXPWEDSQDDQSJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.53
Rot. Bonds7

About 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid

4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid (PubChem CID 3115390) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid
PubChem CID3115390
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid
SMILESC=CCC1C=CCC(CC=C)N1C(=O)CCC(=O)O
InChIInChI=1S/C15H21NO3/c1-3-6-12-8-5-9-13(7-4-2)16(12)14(17)10-11-15(18)19/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19)
InChIKeyWBXPWEDSQDDQSJ-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid (CID 3115390) is 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid is C=CCC1C=CCC(CC=C)N1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid?
The InChIKey is WBXPWEDSQDDQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-6-12-8-5-9-13(7-4-2)16(12)14(17)10-11-15(18)19/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19).
What are the key properties of 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid?
4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3115390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).