1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol

C12H15FO3 — CID 160898509

IUPAC1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol
SMILESC#C/C=C(F)\C=C1\CCC(C(O)CO)OC1
InChIInChI=1S/C12H15FO3/c1-2-3-10(13)6-9-4-5-12(16-8-9)11(15)7-14/h1,3,6,11-12,14-15H,4-5,7-8H2/b9-6-,10-3+
InChIKeySPEQCKLYKDNHPJ-KABABDOMSA-N
MW226.25 g/mol
LogP0.93
Rot. Bonds3

About 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol

1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol (PubChem CID 160898509) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol
PubChem CID160898509
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol
SMILESC#C/C=C(F)\C=C1\CCC(C(O)CO)OC1
InChIInChI=1S/C12H15FO3/c1-2-3-10(13)6-9-4-5-12(16-8-9)11(15)7-14/h1,3,6,11-12,14-15H,4-5,7-8H2/b9-6-,10-3+
InChIKeySPEQCKLYKDNHPJ-KABABDOMSA-N
XLogP0.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol (CID 160898509) is 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol is C#C/C=C(F)\C=C1\CCC(C(O)CO)OC1.
What is the InChIKey of 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol?
The InChIKey is SPEQCKLYKDNHPJ-KABABDOMSA-N. The full InChI is InChI=1S/C12H15FO3/c1-2-3-10(13)6-9-4-5-12(16-8-9)11(15)7-14/h1,3,6,11-12,14-15H,4-5,7-8H2/b9-6-,10-3+.
What are the key properties of 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol?
1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol has a molecular weight of 226.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[(E)-2-fluoropent-2-en-4-ynylidene]oxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 160898509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).