N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate

C58H105NO9 — CID 162069028

IUPACN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
SMILESCC(C)=CCC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CCO
InChIInChI=1S/C16H29NO2.C15H28O4.C15H24O.C12H24O2/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14H,4-5,7-9,11H2,1-3H3;10-14H,2-9H2,1H3/b;;13-10+;
InChIKeyZAVGENUBPXFWCK-MDXHUEHBSA-N
MW960.48 g/mol
LogP13.34
Rot. Bonds27

About N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate

N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate (PubChem CID 162069028) has the molecular formula C58H105NO9 and a molecular weight of 960.48 g/mol. Its IUPAC name is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
PubChem CID162069028
Molecular FormulaC58H105NO9
Molecular Weight960.48 g/mol
Exact Mass959.78
IUPAC NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
SMILESCC(C)=CCC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CCO
InChIInChI=1S/C16H29NO2.C15H28O4.C15H24O.C12H24O2/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14H,4-5,7-9,11H2,1-3H3;10-14H,2-9H2,1H3/b;;13-10+;
InChIKeyZAVGENUBPXFWCK-MDXHUEHBSA-N
XLogP13.34
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.48
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The IUPAC name of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate (CID 162069028) is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate.
What is the SMILES notation for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The canonical SMILES for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate is CC(C)=CCC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CCO.
What is the InChIKey of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The InChIKey is ZAVGENUBPXFWCK-MDXHUEHBSA-N. The full InChI is InChI=1S/C16H29NO2.C15H28O4.C15H24O.C12H24O2/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14H,4-5,7-9,11H2,1-3H3;10-14H,2-9H2,1H3/b;;13-10+;.
What are the key properties of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate has a molecular weight of 960.48 g/mol, XLogP of 13.34, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 162069028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).