4-fluoro-2,5-dimethylhexa-2,4-dienoic acid

C8H11FO2 — CID 123990664

IUPAC4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
SMILESCC(=CC(F)=C(C)C)C(=O)O
InChIInChI=1S/C8H11FO2/c1-5(2)7(9)4-6(3)8(10)11/h4H,1-3H3,(H,10,11)
InChIKeyZVRWOOCTVFSGQJ-UHFFFAOYSA-N
MW158.17 g/mol
LogP2.28
Rot. Bonds2

About 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid

4-fluoro-2,5-dimethylhexa-2,4-dienoic acid (PubChem CID 123990664) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
PubChem CID123990664
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
SMILESCC(=CC(F)=C(C)C)C(=O)O
InChIInChI=1S/C8H11FO2/c1-5(2)7(9)4-6(3)8(10)11/h4H,1-3H3,(H,10,11)
InChIKeyZVRWOOCTVFSGQJ-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
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4-chloro-2-methyl-4-oxobut-2-enoic acid
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strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
CID 91349271
5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
CID 141016936
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853
3-dimethylarsanyl-2-methylprop-2-enoic acid
CID 87783887

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid?
The IUPAC name of 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid (CID 123990664) is 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid.
What is the SMILES notation for 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid?
The canonical SMILES for 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid is CC(=CC(F)=C(C)C)C(=O)O.
What is the InChIKey of 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid?
The InChIKey is ZVRWOOCTVFSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-5(2)7(9)4-6(3)8(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid?
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid has a molecular weight of 158.17 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,5-dimethylhexa-2,4-dienoic acid is sourced from PubChem (CID 123990664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).