N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

C114H209NO23 — CID 157380989

IUPACN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(=O)CCC1CC(=O)O.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CC(=O)OC.CCCCCC1C(O)CCC1CC(=O)OCC.CCCCCC1C(O)CCC1CC(=O)OCC=C(C)C.CCCCCC1C(O)CCC1CC(=O)OCCC.CCCCCC1C(O)CCC1CCO
InChIInChI=1S/C17H30O3.C16H29NO2.C15H28O4.C15H28O3.C14H26O3.C13H24O3.C12H20O3.C12H24O2/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3;1-4-7-8-9-14-13(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;1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2;1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2;1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10,14-16,18H,4-9,11-12H2,1-3H3;13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;12-14,16H,3-11H2,1-2H3;11-13,15H,3-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;9-10H,2-8H2,1H3,(H,14,15);10-14H,2-9H2,1H3
InChIKeyBKWLPOIBXUTFEE-UHFFFAOYSA-N
MW1961.91 g/mol
LogP24.11
Rot. Bonds57

About N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate (PubChem CID 157380989) has the molecular formula C114H209NO23 and a molecular weight of 1961.91 g/mol. Its IUPAC name is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
PubChem CID157380989
Molecular FormulaC114H209NO23
Molecular Weight1961.91 g/mol
Exact Mass1960.52
IUPAC NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(=O)CCC1CC(=O)O.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CC(=O)OC.CCCCCC1C(O)CCC1CC(=O)OCC.CCCCCC1C(O)CCC1CC(=O)OCC=C(C)C.CCCCCC1C(O)CCC1CC(=O)OCCC.CCCCCC1C(O)CCC1CCO
InChIInChI=1S/C17H30O3.C16H29NO2.C15H28O4.C15H28O3.C14H26O3.C13H24O3.C12H20O3.C12H24O2/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3;1-4-7-8-9-14-13(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;1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2;1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2;1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10,14-16,18H,4-9,11-12H2,1-3H3;13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;12-14,16H,3-11H2,1-2H3;11-13,15H,3-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;9-10H,2-8H2,1H3,(H,14,15);10-14H,2-9H2,1H3
InChIKeyBKWLPOIBXUTFEE-UHFFFAOYSA-N
XLogP24.11
TPSA363.09 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds57
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.91
LogP ≤ 524.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-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;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
The IUPAC name of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate (CID 157380989) is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate.
What is the SMILES notation for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
The canonical SMILES for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate is CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(=O)CCC1CC(=O)O.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.CCCCCC1C(O)CCC1CC(=O)OC.CCCCCC1C(O)CCC1CC(=O)OCC.CCCCCC1C(O)CCC1CC(=O)OCC=C(C)C.CCCCCC1C(O)CCC1CC(=O)OCCC.CCCCCC1C(O)CCC1CCO.
What is the InChIKey of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
The InChIKey is BKWLPOIBXUTFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3.C16H29NO2.C15H28O4.C15H28O3.C14H26O3.C13H24O3.C12H20O3.C12H24O2/c1-4-5-6-7-15-14(8-9-16(15)18)12-17(19)20-11-10-13(2)3;1-4-7-8-9-14-13(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;1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2;1-3-5-6-7-12-11(8-9-13(12)15)10-14(16)17-4-2;1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10,14-16,18H,4-9,11-12H2,1-3H3;13-14H,4-12H2,1-3H3;12-13H,5-11H2,1-4H3;12-14,16H,3-11H2,1-2H3;11-13,15H,3-10H2,1-2H3;10-12,14H,3-9H2,1-2H3;9-10H,2-8H2,1H3,(H,14,15);10-14H,2-9H2,1H3.
What are the key properties of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate has a molecular weight of 1961.91 g/mol, XLogP of 24.11, 57 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;ethyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate;methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;2-(3-oxo-2-pentylcyclopentyl)acetic acid;propyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 157380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).