[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate

C25H35FN2O4 — CID 90445429

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H35FN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-32-25(31)28-17-22(26)23(29)27-24(28)30/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3,(H,27,29,30)/b19-11+,20-13+,21-15+
InChIKeyUCCSWDRNCBWOHC-YKBIRWAZSA-N
MW446.56 g/mol
LogP5.81
Rot. Bonds11

About [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 90445429) has the molecular formula C25H35FN2O4 and a molecular weight of 446.56 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
PubChem CID90445429
Molecular FormulaC25H35FN2O4
Molecular Weight446.56 g/mol
Exact Mass446.26
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H35FN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-32-25(31)28-17-22(26)23(29)27-24(28)30/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3,(H,27,29,30)/b19-11+,20-13+,21-15+
InChIKeyUCCSWDRNCBWOHC-YKBIRWAZSA-N
XLogP5.81
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (CID 90445429) is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is UCCSWDRNCBWOHC-YKBIRWAZSA-N. The full InChI is InChI=1S/C25H35FN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-32-25(31)28-17-22(26)23(29)27-24(28)30/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3,(H,27,29,30)/b19-11+,20-13+,21-15+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 90445429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).