1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol

C17H31F3O2 — CID 102048638

IUPAC1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol
SMILESCCCC/C=C\CCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6,16,21H,2-4,7-15H2,1H3/b6-5-
InChIKeyAOCLGICSSYOHMK-WAYWQWQTSA-N
MW324.43 g/mol
LogP5.40
Rot. Bonds14

About 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol

1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol (PubChem CID 102048638) has the molecular formula C17H31F3O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol
PubChem CID102048638
Molecular FormulaC17H31F3O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Name1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol
SMILESCCCC/C=C\CCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6,16,21H,2-4,7-15H2,1H3/b6-5-
InChIKeyAOCLGICSSYOHMK-WAYWQWQTSA-N
XLogP5.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol (CID 102048638) is 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol is CCCC/C=C\CCCCCCCCOCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol?
The InChIKey is AOCLGICSSYOHMK-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6,16,21H,2-4,7-15H2,1H3/b6-5-.
What are the key properties of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol?
1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol has a molecular weight of 324.43 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enoxy]propan-2-ol is sourced from PubChem (CID 102048638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).