(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol

C15H27F3O2 — CID 102238848

IUPAC(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol
SMILESCCCC/C=C(\CCC(O)CCCC)C(O)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-3-5-7-8-12(14(20)15(16,17)18)10-11-13(19)9-6-4-2/h8,13-14,19-20H,3-7,9-11H2,1-2H3/b12-8+
InChIKeyXHKMSUVLWVRDQQ-XYOKQWHBSA-N
MW296.37 g/mol
LogP4.36
Rot. Bonds10

About (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol

(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol (PubChem CID 102238848) has the molecular formula C15H27F3O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol
PubChem CID102238848
Molecular FormulaC15H27F3O2
Molecular Weight296.37 g/mol
Exact Mass296.20
IUPAC Name(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol
SMILESCCCC/C=C(\CCC(O)CCCC)C(O)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-3-5-7-8-12(14(20)15(16,17)18)10-11-13(19)9-6-4-2/h8,13-14,19-20H,3-7,9-11H2,1-2H3/b12-8+
InChIKeyXHKMSUVLWVRDQQ-XYOKQWHBSA-N
XLogP4.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol?
The IUPAC name of (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol (CID 102238848) is (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol is CCCC/C=C(\CCC(O)CCCC)C(O)C(F)(F)F.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol?
The InChIKey is XHKMSUVLWVRDQQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H27F3O2/c1-3-5-7-8-12(14(20)15(16,17)18)10-11-13(19)9-6-4-2/h8,13-14,19-20H,3-7,9-11H2,1-2H3/b12-8+.
What are the key properties of (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol?
(3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol has a molecular weight of 296.37 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-pentylidenedecane-2,6-diol is sourced from PubChem (CID 102238848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).