4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid

C10H13FO2 — CID 91514037

IUPAC4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid
SMILESCC=C(C=C(C)F)C=C(C)C(=O)O
InChIInChI=1S/C10H13FO2/c1-4-9(6-8(3)11)5-7(2)10(12)13/h4-6H,1-3H3,(H,12,13)
InChIKeyFUOFFTDMHGOQHB-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.84
Rot. Bonds3

About 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid

4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid (PubChem CID 91514037) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid.

Molecular Properties

Compound Name4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid
PubChem CID91514037
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid
SMILESCC=C(C=C(C)F)C=C(C)C(=O)O
InChIInChI=1S/C10H13FO2/c1-4-9(6-8(3)11)5-7(2)10(12)13/h4-6H,1-3H3,(H,12,13)
InChIKeyFUOFFTDMHGOQHB-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.84
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
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
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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
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
CID 91349271
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911

Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid?
The IUPAC name of 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid (CID 91514037) is 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid.
What is the SMILES notation for 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid?
The canonical SMILES for 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid is CC=C(C=C(C)F)C=C(C)C(=O)O.
What is the InChIKey of 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid?
The InChIKey is FUOFFTDMHGOQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2/c1-4-9(6-8(3)11)5-7(2)10(12)13/h4-6H,1-3H3,(H,12,13).
What are the key properties of 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid?
4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid has a molecular weight of 184.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-6-fluoro-2-methylhepta-2,5-dienoic acid is sourced from PubChem (CID 91514037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).