2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine

C12H17N — CID 138532970

IUPAC2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine
SMILESC/C=C(\C=C/C1=NC=CCC1)CC
InChIInChI=1S/C12H17N/c1-3-11(4-2)8-9-12-7-5-6-10-13-12/h3,6,8-10H,4-5,7H2,1-2H3/b9-8-,11-3-
InChIKeyQHLIVCHXVUPUER-HCXSKGQGSA-N
MW175.27 g/mol
LogP3.65
Rot. Bonds3

About 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine

2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine (PubChem CID 138532970) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine
PubChem CID138532970
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine
SMILESC/C=C(\C=C/C1=NC=CCC1)CC
InChIInChI=1S/C12H17N/c1-3-11(4-2)8-9-12-7-5-6-10-13-12/h3,6,8-10H,4-5,7H2,1-2H3/b9-8-,11-3-
InChIKeyQHLIVCHXVUPUER-HCXSKGQGSA-N
XLogP3.65
TPSA12.36 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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine?
The IUPAC name of 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine (CID 138532970) is 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine?
The canonical SMILES for 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine is C/C=C(\C=C/C1=NC=CCC1)CC.
What is the InChIKey of 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine?
The InChIKey is QHLIVCHXVUPUER-HCXSKGQGSA-N. The full InChI is InChI=1S/C12H17N/c1-3-11(4-2)8-9-12-7-5-6-10-13-12/h3,6,8-10H,4-5,7H2,1-2H3/b9-8-,11-3-.
What are the key properties of 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine?
2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine has a molecular weight of 175.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-3,4-dihydropyridine is sourced from PubChem (CID 138532970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).