(E)-12,12,12-trifluorododec-8-enoic acid

C12H19F3O2 — CID 19105158

IUPAC(E)-12,12,12-trifluorododec-8-enoic acid
SMILESO=C(O)CCCCCC/C=C/CCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h4,6H,1-3,5,7-10H2,(H,16,17)/b6-4+
InChIKeyBAOGGYLHPOMMGY-GQCTYLIASA-N
MW252.28 g/mol
LogP4.31
Rot. Bonds9

About (E)-12,12,12-trifluorododec-8-enoic acid

(E)-12,12,12-trifluorododec-8-enoic acid (PubChem CID 19105158) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (E)-12,12,12-trifluorododec-8-enoic acid.

Molecular Properties

Compound Name(E)-12,12,12-trifluorododec-8-enoic acid
PubChem CID19105158
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(E)-12,12,12-trifluorododec-8-enoic acid
SMILESO=C(O)CCCCCC/C=C/CCC(F)(F)F
InChIInChI=1S/C12H19F3O2/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h4,6H,1-3,5,7-10H2,(H,16,17)/b6-4+
InChIKeyBAOGGYLHPOMMGY-GQCTYLIASA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of (E)-12,12,12-trifluorododec-8-enoic acid?
The IUPAC name of (E)-12,12,12-trifluorododec-8-enoic acid (CID 19105158) is (E)-12,12,12-trifluorododec-8-enoic acid.
What is the SMILES notation for (E)-12,12,12-trifluorododec-8-enoic acid?
The canonical SMILES for (E)-12,12,12-trifluorododec-8-enoic acid is O=C(O)CCCCCC/C=C/CCC(F)(F)F.
What is the InChIKey of (E)-12,12,12-trifluorododec-8-enoic acid?
The InChIKey is BAOGGYLHPOMMGY-GQCTYLIASA-N. The full InChI is InChI=1S/C12H19F3O2/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h4,6H,1-3,5,7-10H2,(H,16,17)/b6-4+.
What are the key properties of (E)-12,12,12-trifluorododec-8-enoic acid?
(E)-12,12,12-trifluorododec-8-enoic acid has a molecular weight of 252.28 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,12,12-trifluorododec-8-enoic acid is sourced from PubChem (CID 19105158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).