(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol

C16H17F5O2 — CID 10544813

IUPAC(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol
SMILESCCO/C(=C\C(C)(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O2/c1-3-23-13(15(17,18)16(19,20)21)11-14(2,22)10-9-12-7-5-4-6-8-12/h4-11,22H,3H2,1-2H3/b10-9+,13-11-
InChIKeyOKUXRGYDPSQPLR-LTCRFSFDSA-N
MW336.30 g/mol
LogP4.57
Rot. Bonds6

About (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol

(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol (PubChem CID 10544813) has the molecular formula C16H17F5O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol
PubChem CID10544813
Molecular FormulaC16H17F5O2
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol
SMILESCCO/C(=C\C(C)(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O2/c1-3-23-13(15(17,18)16(19,20)21)11-14(2,22)10-9-12-7-5-4-6-8-12/h4-11,22H,3H2,1-2H3/b10-9+,13-11-
InChIKeyOKUXRGYDPSQPLR-LTCRFSFDSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol?
The IUPAC name of (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol (CID 10544813) is (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol.
What is the SMILES notation for (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol?
The canonical SMILES for (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol is CCO/C(=C\C(C)(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol?
The InChIKey is OKUXRGYDPSQPLR-LTCRFSFDSA-N. The full InChI is InChI=1S/C16H17F5O2/c1-3-23-13(15(17,18)16(19,20)21)11-14(2,22)10-9-12-7-5-4-6-8-12/h4-11,22H,3H2,1-2H3/b10-9+,13-11-.
What are the key properties of (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol?
(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol has a molecular weight of 336.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol is sourced from PubChem (CID 10544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).