1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine

C12H17N — CID 91288553

IUPAC1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine
SMILESC=CCC=CC1=C=C(C)CN(C)C1
InChIInChI=1S/C12H17N/c1-4-5-6-7-12-8-11(2)9-13(3)10-12/h4,6-7H,1,5,9-10H2,2-3H3
InChIKeyJVFWWAFZUNGEAZ-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.54
Rot. Bonds3

About 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine

1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine (PubChem CID 91288553) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine.

Molecular Properties

Compound Name1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine
PubChem CID91288553
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine
SMILESC=CCC=CC1=C=C(C)CN(C)C1
InChIInChI=1S/C12H17N/c1-4-5-6-7-12-8-11(2)9-13(3)10-12/h4,6-7H,1,5,9-10H2,2-3H3
InChIKeyJVFWWAFZUNGEAZ-UHFFFAOYSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine?
The IUPAC name of 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine (CID 91288553) is 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine.
What is the SMILES notation for 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine?
The canonical SMILES for 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine is C=CCC=CC1=C=C(C)CN(C)C1.
What is the InChIKey of 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine?
The InChIKey is JVFWWAFZUNGEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-5-6-7-12-8-11(2)9-13(3)10-12/h4,6-7H,1,5,9-10H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine?
1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine has a molecular weight of 175.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-penta-1,4-dienyl-2,6-dihydropyridine is sourced from PubChem (CID 91288553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).