(E)-7,7,7-trifluorohept-5-enoic acid

C7H9F3O2 — CID 101133855

IUPAC(E)-7,7,7-trifluorohept-5-enoic acid
SMILESO=C(O)CCC/C=C/C(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h3,5H,1-2,4H2,(H,11,12)/b5-3+
InChIKeyDIQPDMIASGUBGK-HWKANZROSA-N
MW182.14 g/mol
LogP2.36
Rot. Bonds4

About (E)-7,7,7-trifluorohept-5-enoic acid

(E)-7,7,7-trifluorohept-5-enoic acid (PubChem CID 101133855) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (E)-7,7,7-trifluorohept-5-enoic acid.

Molecular Properties

Compound Name(E)-7,7,7-trifluorohept-5-enoic acid
PubChem CID101133855
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(E)-7,7,7-trifluorohept-5-enoic acid
SMILESO=C(O)CCC/C=C/C(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h3,5H,1-2,4H2,(H,11,12)/b5-3+
InChIKeyDIQPDMIASGUBGK-HWKANZROSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-octenoic acid
CID 5282718
trans-delta-Octenoic acid
CID 5282719
Delta-heptenoic acid
CID 5282712
5E,9-decadienoic acid
CID 5312363
20-Fluoroarachidonic acid
CID 6439507
5-Fluoroarachidonic acid
CID 6443888
20,20,20-Trifluoroarachidonic acid
CID 6443934
(Z)-hept-5-enoic acid
CID 12635920
Hept-5-enoic acid
CID 44134911
Oct-5-enoic acid
CID 53436338
20-Trifluoroarachidonic acid
CID 88207451
(5Z,8Z,11Z,14Z)-10,10-difluoroicosa-5,8,11,14-tetraenoic acid
CID 88374750

Frequently Asked Questions

What is the IUPAC name of (E)-7,7,7-trifluorohept-5-enoic acid?
The IUPAC name of (E)-7,7,7-trifluorohept-5-enoic acid (CID 101133855) is (E)-7,7,7-trifluorohept-5-enoic acid.
What is the SMILES notation for (E)-7,7,7-trifluorohept-5-enoic acid?
The canonical SMILES for (E)-7,7,7-trifluorohept-5-enoic acid is O=C(O)CCC/C=C/C(F)(F)F.
What is the InChIKey of (E)-7,7,7-trifluorohept-5-enoic acid?
The InChIKey is DIQPDMIASGUBGK-HWKANZROSA-N. The full InChI is InChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h3,5H,1-2,4H2,(H,11,12)/b5-3+.
What are the key properties of (E)-7,7,7-trifluorohept-5-enoic acid?
(E)-7,7,7-trifluorohept-5-enoic acid has a molecular weight of 182.14 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7,7-trifluorohept-5-enoic acid is sourced from PubChem (CID 101133855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).