(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol

C13H15FO — CID 145298570

IUPAC(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(/F)C(=C)C1=CC=C(C)CC1
InChIInChI=1S/C13H15FO/c1-9-4-6-12(7-5-9)11(3)13(14)8-10(2)15/h4,6,8,15H,2-3,5,7H2,1H3/b13-8+
InChIKeyNTECKTKQWKFMFL-MDWZMJQESA-N
MW206.26 g/mol
LogP4.13
Rot. Bonds3

About (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol

(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol (PubChem CID 145298570) has the molecular formula C13H15FO and a molecular weight of 206.26 g/mol. Its IUPAC name is (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
PubChem CID145298570
Molecular FormulaC13H15FO
Molecular Weight206.26 g/mol
Exact Mass206.11
IUPAC Name(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(/F)C(=C)C1=CC=C(C)CC1
InChIInChI=1S/C13H15FO/c1-9-4-6-12(7-5-9)11(3)13(14)8-10(2)15/h4,6,8,15H,2-3,5,7H2,1H3/b13-8+
InChIKeyNTECKTKQWKFMFL-MDWZMJQESA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol (CID 145298570) is (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol is C=C(O)/C=C(/F)C(=C)C1=CC=C(C)CC1.
What is the InChIKey of (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The InChIKey is NTECKTKQWKFMFL-MDWZMJQESA-N. The full InChI is InChI=1S/C13H15FO/c1-9-4-6-12(7-5-9)11(3)13(14)8-10(2)15/h4,6,8,15H,2-3,5,7H2,1H3/b13-8+.
What are the key properties of (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
(3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol has a molecular weight of 206.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-5-(4-methylcyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 145298570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).