4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol

C12H13FO2 — CID 144896561

IUPAC4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)O)C1=CC=C(O)CC1
InChIInChI=1S/C12H13FO2/c1-8(7-12(13)9(2)14)10-3-5-11(15)6-4-10/h3,5,7,14-15H,1-2,4,6H2/b12-7+
InChIKeyUUUHUHFDIUHLOM-KPKJPENVSA-N
MW208.23 g/mol
LogP3.63
Rot. Bonds3

About 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol

4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 144896561) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID144896561
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(/C=C(/F)C(=C)O)C1=CC=C(O)CC1
InChIInChI=1S/C12H13FO2/c1-8(7-12(13)9(2)14)10-3-5-11(15)6-4-10/h3,5,7,14-15H,1-2,4,6H2/b12-7+
InChIKeyUUUHUHFDIUHLOM-KPKJPENVSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 53.63
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'}

Analyze 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol with MolForge

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Related Compounds

4-Ethyl-6-fluoro-6-methylcyclohexa-1,3-dien-1-ol
CID 70212259
(3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol
CID 89258220
(5Z)-5-ethylidene-3,4-difluoro-2-[(E)-prop-1-enyl]cyclopenten-1-ol
CID 141999052
trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol
CID 143727787
(3-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanol
CID 144298524
4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896570
(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
CID 144902473
3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144980609
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145097174
2-Ethyl-5-fluorocyclohexa-1,5-dien-1-ol
CID 145551367
4-(1-Fluoropropyl)cyclohexa-1,3-dien-1-ol
CID 145553903
(6Z)-6-(hydroxymethylidene)cyclohexen-1-ol
CID 134922429

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (CID 144896561) is 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is C=C(/C=C(/F)C(=C)O)C1=CC=C(O)CC1.
What is the InChIKey of 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is UUUHUHFDIUHLOM-KPKJPENVSA-N. The full InChI is InChI=1S/C12H13FO2/c1-8(7-12(13)9(2)14)10-3-5-11(15)6-4-10/h3,5,7,14-15H,1-2,4,6H2/b12-7+.
What are the key properties of 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 208.23 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 144896561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).