5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate

C14H17N2O4- — CID 1402799

IUPAC5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate
SMILESCC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O4/c1-9(17)11-12(18)15-14(20)16(13(11)19)8-7-10-5-3-2-4-6-10/h5,19H,2-4,6-8H2,1H3,(H,15,18,20)/p-1
InChIKeyVDFAZYZWWWRODB-UHFFFAOYSA-M
MW277.30 g/mol
LogP0.70
Rot. Bonds4

About 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate

5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 1402799) has the molecular formula C14H17N2O4- and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate
PubChem CID1402799
Molecular FormulaC14H17N2O4-
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate
SMILESCC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O4/c1-9(17)11-12(18)15-14(20)16(13(11)19)8-7-10-5-3-2-4-6-10/h5,19H,2-4,6-8H2,1H3,(H,15,18,20)/p-1
InChIKeyVDFAZYZWWWRODB-UHFFFAOYSA-M
XLogP0.70
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.70
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 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate (CID 1402799) is 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate is CC(=O)c1c([O-])n(CCC2=CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is VDFAZYZWWWRODB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)11-12(18)15-14(20)16(13(11)19)8-7-10-5-3-2-4-6-10/h5,19H,2-4,6-8H2,1H3,(H,15,18,20)/p-1.
What are the key properties of 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate?
5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 277.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[2-(cyclohexen-1-yl)ethyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 1402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).