(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol

C12H18N2O — CID 155030393

IUPAC(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol
SMILESCC/C=C\C(=C/C(C)O)n1cnc(C)c1
InChIInChI=1S/C12H18N2O/c1-4-5-6-12(7-11(3)15)14-8-10(2)13-9-14/h5-9,11,15H,4H2,1-3H3/b6-5-,12-7+
InChIKeyUMLPRAUJXOMLHI-UNKATYBDSA-N
MW206.29 g/mol
LogP2.38
Rot. Bonds4

About (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol

(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol (PubChem CID 155030393) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol
PubChem CID155030393
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol
SMILESCC/C=C\C(=C/C(C)O)n1cnc(C)c1
InChIInChI=1S/C12H18N2O/c1-4-5-6-12(7-11(3)15)14-8-10(2)13-9-14/h5-9,11,15H,4H2,1-3H3/b6-5-,12-7+
InChIKeyUMLPRAUJXOMLHI-UNKATYBDSA-N
XLogP2.38
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol?
The IUPAC name of (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol (CID 155030393) is (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol.
What is the SMILES notation for (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol?
The canonical SMILES for (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol is CC/C=C\C(=C/C(C)O)n1cnc(C)c1.
What is the InChIKey of (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol?
The InChIKey is UMLPRAUJXOMLHI-UNKATYBDSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-5-6-12(7-11(3)15)14-8-10(2)13-9-14/h5-9,11,15H,4H2,1-3H3/b6-5-,12-7+.
What are the key properties of (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol?
(3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol has a molecular weight of 206.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(4-methylimidazol-1-yl)octa-3,5-dien-2-ol is sourced from PubChem (CID 155030393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).