1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid

C14H21NO5 — CID 159209450

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid
SMILESC=CCCCC(=O)C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO.C2H2O4/c1-3-4-5-8-12(14)11-7-6-9-13(2)10-11;3-1(4)2(5)6/h3,7H,1,4-6,8-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyKQHNOLVPVRYOIU-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.33
Rot. Bonds5

About 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid

1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid (PubChem CID 159209450) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid
PubChem CID159209450
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid
SMILESC=CCCCC(=O)C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO.C2H2O4/c1-3-4-5-8-12(14)11-7-6-9-13(2)10-11;3-1(4)2(5)6/h3,7H,1,4-6,8-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyKQHNOLVPVRYOIU-UHFFFAOYSA-N
XLogP1.33
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid (CID 159209450) is 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid is C=CCCCC(=O)C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid?
The InChIKey is KQHNOLVPVRYOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C2H2O4/c1-3-4-5-8-12(14)11-7-6-9-13(2)10-11;3-1(4)2(5)6/h3,7H,1,4-6,8-10H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid?
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid has a molecular weight of 283.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-5-en-1-one;oxalic acid is sourced from PubChem (CID 159209450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).