(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid

C8H7F3O3 — CID 144580682

IUPAC(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
SMILESC=C(/C=C\C(=C)C(=O)O)OC(F)(F)F
InChIInChI=1S/C8H7F3O3/c1-5(7(12)13)3-4-6(2)14-8(9,10)11/h3-4H,1-2H2,(H,12,13)/b4-3-
InChIKeyWJLKADBTEZDIFB-ARJAWSKDSA-N
MW208.13 g/mol
LogP2.23
Rot. Bonds4

About (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid

(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid (PubChem CID 144580682) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
PubChem CID144580682
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
SMILESC=C(/C=C\C(=C)C(=O)O)OC(F)(F)F
InChIInChI=1S/C8H7F3O3/c1-5(7(12)13)3-4-6(2)14-8(9,10)11/h3-4H,1-2H2,(H,12,13)/b4-3-
InChIKeyWJLKADBTEZDIFB-ARJAWSKDSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,7Z)-2,5,6,9-tetramethylidenedeca-3,7-dienedioic acid
CID 142923981
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
CID 142042475
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516
trifluoromethyl prop-2-enoate
CID 10197737
(5Z)-N,N,3-trimethyl-4-methylidene-7-(trifluoromethoxy)octa-5,7-dien-1-amine
CID 145278538
bis(trifluoromethyl) oxalate
CID 71350742
bis(trifluoromethyl) carbonate
CID 21263525
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(3Z,8Z)-2,10-dihydroxy-5,7-dimethylideneundeca-1,3,8,10-tetraen-6-one
CID 145356747
5-ethyl-2-methylidenehepta-3,5-dienoic acid
CID 91121343
trifluoromethyl carbonofluoridate
CID 541789
ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
CID 176938784

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid?
The IUPAC name of (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid (CID 144580682) is (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid.
What is the SMILES notation for (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid?
The canonical SMILES for (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid is C=C(/C=C\C(=C)C(=O)O)OC(F)(F)F.
What is the InChIKey of (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid?
The InChIKey is WJLKADBTEZDIFB-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H7F3O3/c1-5(7(12)13)3-4-6(2)14-8(9,10)11/h3-4H,1-2H2,(H,12,13)/b4-3-.
What are the key properties of (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid?
(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid has a molecular weight of 208.13 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid is sourced from PubChem (CID 144580682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).