1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate

C16H17FO4 — CID 91731961

IUPAC1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)Oc1cccc(F)c1
InChIInChI=1S/C16H17FO4/c1-3-6-13(4-2)20-15(18)9-10-16(19)21-14-8-5-7-12(17)11-14/h5,7-8,11,13H,4,9-10H2,1-2H3
InChIKeyRXGDSFBAZQEQQX-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.86
Rot. Bonds6

About 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate

1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate (PubChem CID 91731961) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate.

Molecular Properties

Compound Name1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate
PubChem CID91731961
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Name1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)Oc1cccc(F)c1
InChIInChI=1S/C16H17FO4/c1-3-6-13(4-2)20-15(18)9-10-16(19)21-14-8-5-7-12(17)11-14/h5,7-8,11,13H,4,9-10H2,1-2H3
InChIKeyRXGDSFBAZQEQQX-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate?
The IUPAC name of 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate (CID 91731961) is 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate.
What is the SMILES notation for 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate?
The canonical SMILES for 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate is CC#CC(CC)OC(=O)CCC(=O)Oc1cccc(F)c1.
What is the InChIKey of 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate?
The InChIKey is RXGDSFBAZQEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-3-6-13(4-2)20-15(18)9-10-16(19)21-14-8-5-7-12(17)11-14/h5,7-8,11,13H,4,9-10H2,1-2H3.
What are the key properties of 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate?
1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate has a molecular weight of 292.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate is sourced from PubChem (CID 91731961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).