6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate

C18H28N2O4 — CID 166946687

IUPAC6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCC1CC(C)C(C(=O)OCCCCCCn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C18H28N2O4/c1-13-11-14(2)15(12-13)17(22)24-10-6-4-3-5-8-20-9-7-16(21)19-18(20)23/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,19,21,23)
InChIKeyRNPMOSRWKQRZDM-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.32
Rot. Bonds8

About 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate

6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (PubChem CID 166946687) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
PubChem CID166946687
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
SMILESCC1CC(C)C(C(=O)OCCCCCCn2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C18H28N2O4/c1-13-11-14(2)15(12-13)17(22)24-10-6-4-3-5-8-20-9-7-16(21)19-18(20)23/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,19,21,23)
InChIKeyRNPMOSRWKQRZDM-UHFFFAOYSA-N
XLogP2.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The IUPAC name of 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate (CID 166946687) is 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is CC1CC(C)C(C(=O)OCCCCCCn2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
The InChIKey is RNPMOSRWKQRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13-11-14(2)15(12-13)17(22)24-10-6-4-3-5-8-20-9-7-16(21)19-18(20)23/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,19,21,23).
What are the key properties of 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate?
6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 166946687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).