3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol

C14H21NO — CID 166853938

IUPAC3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol
SMILESC=C(O)C(=C)C1C=C(C(CC)CC)C=CN1
InChIInChI=1S/C14H21NO/c1-5-12(6-2)13-7-8-15-14(9-13)10(3)11(4)16/h7-9,12,14-16H,3-6H2,1-2H3
InChIKeyZNCZZBJKKGXMTI-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.46
Rot. Bonds5

About 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol

3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol (PubChem CID 166853938) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol.

Molecular Properties

Compound Name3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol
PubChem CID166853938
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol
SMILESC=C(O)C(=C)C1C=C(C(CC)CC)C=CN1
InChIInChI=1S/C14H21NO/c1-5-12(6-2)13-7-8-15-14(9-13)10(3)11(4)16/h7-9,12,14-16H,3-6H2,1-2H3
InChIKeyZNCZZBJKKGXMTI-UHFFFAOYSA-N
XLogP3.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol?
The IUPAC name of 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol (CID 166853938) is 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol.
What is the SMILES notation for 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol?
The canonical SMILES for 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol is C=C(O)C(=C)C1C=C(C(CC)CC)C=CN1.
What is the InChIKey of 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol?
The InChIKey is ZNCZZBJKKGXMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-12(6-2)13-7-8-15-14(9-13)10(3)11(4)16/h7-9,12,14-16H,3-6H2,1-2H3.
What are the key properties of 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol?
3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol has a molecular weight of 219.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentan-3-yl-1,2-dihydropyridin-2-yl)buta-1,3-dien-2-ol is sourced from PubChem (CID 166853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).