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

C12H13FO2 — CID 144980609

IUPAC3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(O)/C=C\C(=C)C1=C(F)C=C(O)CC1
InChIInChI=1S/C12H13FO2/c1-8(3-4-9(2)14)11-6-5-10(15)7-12(11)13/h3-4,7,14-15H,1-2,5-6H2/b4-3-
InChIKeyTVIKZKHRHGLCBM-ARJAWSKDSA-N
MW208.23 g/mol
LogP3.63
Rot. Bonds3

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

3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 144980609) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID144980609
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(O)/C=C\C(=C)C1=C(F)C=C(O)CC1
InChIInChI=1S/C12H13FO2/c1-8(3-4-9(2)14)11-6-5-10(15)7-12(11)13/h3-4,7,14-15H,1-2,5-6H2/b4-3-
InChIKeyTVIKZKHRHGLCBM-ARJAWSKDSA-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'}

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Related Compounds

2,8-Dimethylidenenaphthalene-1,4-diol
CID 53815679
(5Z)-5-ethylidene-3,4-difluoro-2-[(E)-prop-1-enyl]cyclopenten-1-ol
CID 141999052
[(3Z)-5-[2-hydroxy-4-(4-hydroxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-2-yl] hypofluorite
CID 144772101
4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896561
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
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145097174
(3E)-5-cyclohexa-1,3-dien-1-yl-4-fluorohexa-1,3,5-trien-2-ol
CID 145126395
1-Naphthalenol, 3,4,7,8-tetrahydro-
CID 577393
4-Prop-2-enylcyclohexa-1,3-dien-1-ol
CID 21059588
1H-benzo[7]annulen-5-ol
CID 21319344
5-Prop-2-enylcyclohexa-2,4-diene-1,1-diol
CID 21536602

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol (CID 144980609) is 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is C=C(O)/C=C\C(=C)C1=C(F)C=C(O)CC1.
What is the InChIKey of 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is TVIKZKHRHGLCBM-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H13FO2/c1-8(3-4-9(2)14)11-6-5-10(15)7-12(11)13/h3-4,7,14-15H,1-2,5-6H2/b4-3-.
What are the key properties of 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol?
3-fluoro-4-[(3Z)-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 3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 144980609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).