1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole

C13H18N2O — CID 175623873

IUPAC1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole
SMILESC/C=C(C)\C=C/C(=C\C)Oc1cnn(C)c1
InChIInChI=1S/C13H18N2O/c1-5-11(3)7-8-12(6-2)16-13-9-14-15(4)10-13/h5-10H,1-4H3/b8-7-,11-5-,12-6+
InChIKeyDTUGBQWPTYRIMI-IZDRJQNPSA-N
MW218.30 g/mol
LogP3.23
Rot. Bonds4

About 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole

1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole (PubChem CID 175623873) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole.

Molecular Properties

Compound Name1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole
PubChem CID175623873
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole
SMILESC/C=C(C)\C=C/C(=C\C)Oc1cnn(C)c1
InChIInChI=1S/C13H18N2O/c1-5-11(3)7-8-12(6-2)16-13-9-14-15(4)10-13/h5-10H,1-4H3/b8-7-,11-5-,12-6+
InChIKeyDTUGBQWPTYRIMI-IZDRJQNPSA-N
XLogP3.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole?
The IUPAC name of 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole (CID 175623873) is 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole.
What is the SMILES notation for 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole?
The canonical SMILES for 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole is C/C=C(C)\C=C/C(=C\C)Oc1cnn(C)c1.
What is the InChIKey of 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole?
The InChIKey is DTUGBQWPTYRIMI-IZDRJQNPSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-11(3)7-8-12(6-2)16-13-9-14-15(4)10-13/h5-10H,1-4H3/b8-7-,11-5-,12-6+.
What are the key properties of 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole?
1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole has a molecular weight of 218.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole is sourced from PubChem (CID 175623873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).