[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

C16H22N2O5 — CID 166946412

IUPAC[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1ccc(=O)n(CC)c1=O
InChIInChI=1S/C16H22N2O5/c1-4-17-14(20)9-10-18(16(17)22)13(19)8-6-5-7-11-23-15(21)12(2)3/h9-10H,2,4-8,11H2,1,3H3
InChIKeyCIXDSWNRFPXKSH-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.35
Rot. Bonds8

About [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 166946412) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID166946412
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1ccc(=O)n(CC)c1=O
InChIInChI=1S/C16H22N2O5/c1-4-17-14(20)9-10-18(16(17)22)13(19)8-6-5-7-11-23-15(21)12(2)3/h9-10H,2,4-8,11H2,1,3H3
InChIKeyCIXDSWNRFPXKSH-UHFFFAOYSA-N
XLogP1.35
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034558
[6-(2-ethylsulfanyl-4-oxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034606
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (CID 166946412) is [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)n1ccc(=O)n(CC)c1=O.
What is the InChIKey of [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is CIXDSWNRFPXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-17-14(20)9-10-18(16(17)22)13(19)8-6-5-7-11-23-15(21)12(2)3/h9-10H,2,4-8,11H2,1,3H3.
What are the key properties of [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).