4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene

C26H29F3O2 — CID 175233202

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(F)(F)F.CC(C)=CCC/C(C)=C/Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O2.C9H7F3/c1-13(2)5-4-6-14(3)7-8-15-9-11-16(12-10-15)17(18)19;1-7(9(10,11)12)8-5-3-2-4-6-8/h5,7,9-12H,4,6,8H2,1-3H3,(H,18,19);2-6H,1H2/b14-7+;
InChIKeyJKVFPGYFCPPNRZ-FJUODKGNSA-N
MW430.51 g/mol
LogP7.88
Rot. Bonds7

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene

4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene (PubChem CID 175233202) has the molecular formula C26H29F3O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene
PubChem CID175233202
Molecular FormulaC26H29F3O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(F)(F)F.CC(C)=CCC/C(C)=C/Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O2.C9H7F3/c1-13(2)5-4-6-14(3)7-8-15-9-11-16(12-10-15)17(18)19;1-7(9(10,11)12)8-5-3-2-4-6-8/h5,7,9-12H,4,6,8H2,1-3H3,(H,18,19);2-6H,1H2/b14-7+;
InChIKeyJKVFPGYFCPPNRZ-FJUODKGNSA-N
XLogP7.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene (CID 175233202) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene is C=C(c1ccccc1)C(F)(F)F.CC(C)=CCC/C(C)=C/Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene?
The InChIKey is JKVFPGYFCPPNRZ-FJUODKGNSA-N. The full InChI is InChI=1S/C17H22O2.C9H7F3/c1-13(2)5-4-6-14(3)7-8-15-9-11-16(12-10-15)17(18)19;1-7(9(10,11)12)8-5-3-2-4-6-8/h5,7,9-12H,4,6,8H2,1-3H3,(H,18,19);2-6H,1H2/b14-7+;.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene has a molecular weight of 430.51 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzoic acid;3,3,3-trifluoroprop-1-en-2-ylbenzene is sourced from PubChem (CID 175233202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).