(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol

C14H19NO — CID 163881823

IUPAC(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol
SMILESC#C/C(=C\C=C(/C)O)CN1C=CC(C)CC1
InChIInChI=1S/C14H19NO/c1-4-14(6-5-13(3)16)11-15-9-7-12(2)8-10-15/h1,5-7,9,12,16H,8,10-11H2,2-3H3/b13-5+,14-6+
InChIKeyPTXCJEYYZXUKRO-ACFHMISVSA-N
MW217.31 g/mol
LogP2.86
Rot. Bonds3

About (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol

(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol (PubChem CID 163881823) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol.

Molecular Properties

Compound Name(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol
PubChem CID163881823
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol
SMILESC#C/C(=C\C=C(/C)O)CN1C=CC(C)CC1
InChIInChI=1S/C14H19NO/c1-4-14(6-5-13(3)16)11-15-9-7-12(2)8-10-15/h1,5-7,9,12,16H,8,10-11H2,2-3H3/b13-5+,14-6+
InChIKeyPTXCJEYYZXUKRO-ACFHMISVSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol?
The IUPAC name of (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol (CID 163881823) is (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol.
What is the SMILES notation for (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol?
The canonical SMILES for (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol is C#C/C(=C\C=C(/C)O)CN1C=CC(C)CC1.
What is the InChIKey of (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol?
The InChIKey is PTXCJEYYZXUKRO-ACFHMISVSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-14(6-5-13(3)16)11-15-9-7-12(2)8-10-15/h1,5-7,9,12,16H,8,10-11H2,2-3H3/b13-5+,14-6+.
What are the key properties of (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol?
(2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol has a molecular weight of 217.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(4-methyl-3,4-dihydro-2H-pyridin-1-yl)methyl]hepta-2,4-dien-6-yn-2-ol is sourced from PubChem (CID 163881823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).