(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid

C8H9FO3 — CID 156646698

IUPAC(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid
SMILESC=C/C(=C\C(=C)F)C(O)C(=O)O
InChIInChI=1S/C8H9FO3/c1-3-6(4-5(2)9)7(10)8(11)12/h3-4,7,10H,1-2H2,(H,11,12)/b6-4+
InChIKeyYWDILXLVAODQPQ-GQCTYLIASA-N
MW172.15 g/mol
LogP1.03
Rot. Bonds4

About (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid

(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid (PubChem CID 156646698) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid
PubChem CID156646698
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid
SMILESC=C/C(=C\C(=C)F)C(O)C(=O)O
InChIInChI=1S/C8H9FO3/c1-3-6(4-5(2)9)7(10)8(11)12/h3-4,7,10H,1-2H2,(H,11,12)/b6-4+
InChIKeyYWDILXLVAODQPQ-GQCTYLIASA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-mandelic acid
CID 18681235
2-(5,5-Difluorocyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid
CID 67423445
(3Z)-3-(2,3-difluorocyclohexa-2,4-dien-1-ylidene)-2-hydroxypropanoic acid
CID 163998839
(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid
CID 166085130
2-Hydroxy-2-(6-methylidenecyclohexa-1,3-dien-1-yl)acetic acid
CID 53672291
2-Cyclohexa-1,3-dien-1-yl-2-hydroxyacetic acid
CID 54541683
(2R)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyacetic acid
CID 57236627
2-Cyclopenta-1,3-dien-1-yl-2-hydroxyacetic acid
CID 58488944
(2R)-2-(7-chlorocyclohepta-1,4,6-trien-1-yl)-2-hydroxyacetic acid
CID 68342675
methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate
CID 87059730
(E)-2-hydroxy-3-methylpent-3-enoic acid
CID 89039997
methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate
CID 89301905

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid?
The IUPAC name of (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid (CID 156646698) is (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid?
The canonical SMILES for (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid is C=C/C(=C\C(=C)F)C(O)C(=O)O.
What is the InChIKey of (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid?
The InChIKey is YWDILXLVAODQPQ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H9FO3/c1-3-6(4-5(2)9)7(10)8(11)12/h3-4,7,10H,1-2H2,(H,11,12)/b6-4+.
What are the key properties of (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid?
(3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid has a molecular weight of 172.15 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-5-fluoro-2-hydroxyhexa-3,5-dienoic acid is sourced from PubChem (CID 156646698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).