decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate

C17H28N2O5 — CID 91316359

IUPACdecan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCCCCCCC(CC)OC(=O)CCn1c(O)cc(=O)[nH]c1=O
InChIInChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-13(4-2)24-16(22)10-11-19-15(21)12-14(20)18-17(19)23/h12-13,21H,3-11H2,1-2H3,(H,18,20,23)
InChIKeyORIIQKLSLOCBKA-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.31
Rot. Bonds11

About decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate

decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 91316359) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namedecan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID91316359
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namedecan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCCCCCCC(CC)OC(=O)CCn1c(O)cc(=O)[nH]c1=O
InChIInChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-13(4-2)24-16(22)10-11-19-15(21)12-14(20)18-17(19)23/h12-13,21H,3-11H2,1-2H3,(H,18,20,23)
InChIKeyORIIQKLSLOCBKA-UHFFFAOYSA-N
XLogP2.31
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
dodecan-3-yl pentadecanoate
CID 54131907
dioctan-3-yl butanedioate
CID 22101652
octan-3-yl 2-cyanoacetate
CID 54382959
pentadecan-3-yl 2-bromoacetate
CID 536337
diheptan-3-yl nonanedioate
CID 91752130
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030

Frequently Asked Questions

What is the IUPAC name of decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate (CID 91316359) is decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate is CCCCCCCC(CC)OC(=O)CCn1c(O)cc(=O)[nH]c1=O.
What is the InChIKey of decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is ORIIQKLSLOCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-3-5-6-7-8-9-13(4-2)24-16(22)10-11-19-15(21)12-14(20)18-17(19)23/h12-13,21H,3-11H2,1-2H3,(H,18,20,23).
What are the key properties of decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate?
decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 91316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).