1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate

C16H26N2O4 — CID 15565554

IUPAC1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate
SMILESCCCCCC(CCN1C(=O)NC2CC(=O)CC21)OC(C)=O
InChIInChI=1S/C16H26N2O4/c1-3-4-5-6-13(22-11(2)19)7-8-18-15-10-12(20)9-14(15)17-16(18)21/h13-15H,3-10H2,1-2H3,(H,17,21)
InChIKeyBOSMLOSAOWRBLD-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.01
Rot. Bonds8

About 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate

1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate (PubChem CID 15565554) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate.

Molecular Properties

Compound Name1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate
PubChem CID15565554
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate
SMILESCCCCCC(CCN1C(=O)NC2CC(=O)CC21)OC(C)=O
InChIInChI=1S/C16H26N2O4/c1-3-4-5-6-13(22-11(2)19)7-8-18-15-10-12(20)9-14(15)17-16(18)21/h13-15H,3-10H2,1-2H3,(H,17,21)
InChIKeyBOSMLOSAOWRBLD-UHFFFAOYSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate with MolForge

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Related Compounds

(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione
CID 22825827
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
4-acetyloxynonanoic acid
CID 168891082
9-methyldodecan-6-yl acetate
CID 10657820
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
12-acetyloxyoctadecanoate
CID 23370708

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate?
The IUPAC name of 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate (CID 15565554) is 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate.
What is the SMILES notation for 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate?
The canonical SMILES for 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate is CCCCCC(CCN1C(=O)NC2CC(=O)CC21)OC(C)=O.
What is the InChIKey of 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate?
The InChIKey is BOSMLOSAOWRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-4-5-6-13(22-11(2)19)7-8-18-15-10-12(20)9-14(15)17-16(18)21/h13-15H,3-10H2,1-2H3,(H,17,21).
What are the key properties of 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate?
1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate has a molecular weight of 310.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate is sourced from PubChem (CID 15565554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).