cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C17H24N2O4 — CID 75413597

IUPACcyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC2CCCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C17H24N2O4/c1-18-12-13(16(21)19(2)17(18)22)10-11-15(20)23-14-8-6-4-3-5-7-9-14/h10-12,14H,3-9H2,1-2H3/b11-10+
InChIKeyLHBGLZCXVZFSEA-ZHACJKMWSA-N
MW320.39 g/mol
LogP1.75
Rot. Bonds3

About cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 75413597) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namecyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID75413597
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namecyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC2CCCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C17H24N2O4/c1-18-12-13(16(21)19(2)17(18)22)10-11-15(20)23-14-8-6-4-3-5-7-9-14/h10-12,14H,3-9H2,1-2H3/b11-10+
InChIKeyLHBGLZCXVZFSEA-ZHACJKMWSA-N
XLogP1.75
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-cyclopentyloxyphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 47068220
5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42153101
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579228
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60562458
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 47090911
cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
CID 102221027
(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 71987533
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione
CID 97449878
1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
CID 94821447

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 75413597) is cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OC2CCCCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is LHBGLZCXVZFSEA-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18-12-13(16(21)19(2)17(18)22)10-11-15(20)23-14-8-6-4-3-5-7-9-14/h10-12,14H,3-9H2,1-2H3/b11-10+.
What are the key properties of cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 75413597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).