ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate

C21H25FO4 — CID 75108497

IUPACethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCCC(O)C#CC=CC=CC(O)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-2-26-21(25)11-7-10-19(23)8-5-3-4-6-9-20(24)16-17-12-14-18(22)15-13-17/h3-4,6,9,12-15,19-20,23-24H,2,7,10-11,16H2,1H3
InChIKeyUVQQPNRVLOIFEY-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.94
Rot. Bonds9

About ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate

ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate (PubChem CID 75108497) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate.

Molecular Properties

Compound Nameethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
PubChem CID75108497
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Nameethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCCC(O)C#CC=CC=CC(O)Cc1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-2-26-21(25)11-7-10-19(23)8-5-3-4-6-9-20(24)16-17-12-14-18(22)15-13-17/h3-4,6,9,12-15,19-20,23-24H,2,7,10-11,16H2,1H3
InChIKeyUVQQPNRVLOIFEY-UHFFFAOYSA-N
XLogP2.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The IUPAC name of ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate (CID 75108497) is ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate.
What is the SMILES notation for ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The canonical SMILES for ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate is CCOC(=O)CCCC(O)C#CC=CC=CC(O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
The InChIKey is UVQQPNRVLOIFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-2-26-21(25)11-7-10-19(23)8-5-3-4-6-9-20(24)16-17-12-14-18(22)15-13-17/h3-4,6,9,12-15,19-20,23-24H,2,7,10-11,16H2,1H3.
What are the key properties of ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate?
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate has a molecular weight of 360.43 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate is sourced from PubChem (CID 75108497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).