(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene

C16H18F2O — CID 88997574

IUPAC(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene
SMILESC#C/C(=C/C/C(F)=C(F)\C(=C/C=C)OC)C/C=C\C
InChIInChI=1S/C16H18F2O/c1-5-8-10-13(7-3)11-12-14(17)16(18)15(19-4)9-6-2/h3,5-6,8-9,11H,2,10,12H2,1,4H3/b8-5-,13-11-,15-9+,16-14-
InChIKeyMYQJHSZISFVCNP-YQHKZJEFSA-N
MW264.32 g/mol
LogP4.77
Rot. Bonds7

About (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene

(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene (PubChem CID 88997574) has the molecular formula C16H18F2O and a molecular weight of 264.32 g/mol. Its IUPAC name is (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene.

Molecular Properties

Compound Name(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene
PubChem CID88997574
Molecular FormulaC16H18F2O
Molecular Weight264.32 g/mol
Exact Mass264.13
IUPAC Name(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene
SMILESC#C/C(=C/C/C(F)=C(F)\C(=C/C=C)OC)C/C=C\C
InChIInChI=1S/C16H18F2O/c1-5-8-10-13(7-3)11-12-14(17)16(18)15(19-4)9-6-2/h3,5-6,8-9,11H,2,10,12H2,1,4H3/b8-5-,13-11-,15-9+,16-14-
InChIKeyMYQJHSZISFVCNP-YQHKZJEFSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene?
The IUPAC name of (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene (CID 88997574) is (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene.
What is the SMILES notation for (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene?
The canonical SMILES for (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene is C#C/C(=C/C/C(F)=C(F)\C(=C/C=C)OC)C/C=C\C.
What is the InChIKey of (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene?
The InChIKey is MYQJHSZISFVCNP-YQHKZJEFSA-N. The full InChI is InChI=1S/C16H18F2O/c1-5-8-10-13(7-3)11-12-14(17)16(18)15(19-4)9-6-2/h3,5-6,8-9,11H,2,10,12H2,1,4H3/b8-5-,13-11-,15-9+,16-14-.
What are the key properties of (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene?
(3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene has a molecular weight of 264.32 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,8E,11Z)-9-ethynyl-5,6-difluoro-4-methoxytrideca-1,3,5,8,11-pentaene is sourced from PubChem (CID 88997574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).