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

C77H133NO9 — CID 157157632

IUPACN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
SMILESCC(C)=CCC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC1CCCC1O.CC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC
InChIInChI=1S/C16H29NO2.C16H26O.C15H28O4.C15H26O.C15H24O/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;2*1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h13-14H,4-12H2,1-3H3;7,11,15H,4-6,8-10,12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14-16H,4-5,7-9,11H2,1-3H3;6,10,14H,4-5,7-9,11H2,1-3H3/b;13-7+,14-11+;;2*13-10+
InChIKeyALZQUGJGOUQUGU-CKVSJGQWSA-N
MW1216.91 g/mol
LogP20.06
Rot. Bonds32

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

N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate (PubChem CID 157157632) has the molecular formula C77H133NO9 and a molecular weight of 1216.91 g/mol. Its IUPAC name is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
PubChem CID157157632
Molecular FormulaC77H133NO9
Molecular Weight1216.91 g/mol
Exact Mass1216.00
IUPAC NameN,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
SMILESCC(C)=CCC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC1CCCC1O.CC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC
InChIInChI=1S/C16H29NO2.C16H26O.C15H28O4.C15H26O.C15H24O/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;2*1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h13-14H,4-12H2,1-3H3;7,11,15H,4-6,8-10,12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14-16H,4-5,7-9,11H2,1-3H3;6,10,14H,4-5,7-9,11H2,1-3H3/b;13-7+,14-11+;;2*13-10+
InChIKeyALZQUGJGOUQUGU-CKVSJGQWSA-N
XLogP20.06
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.91
LogP ≤ 520.06
H-Bond Donors ≤ 51
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,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate with MolForge

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Related Compounds

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
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-methylbut-2-enyl 2-(3-oxo-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
CID 160957327
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
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one
CID 161413207
6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one
CID 158563103
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
2-[(Z)-3-methylpent-2-enyl]cyclohexan-1-one
CID 11095228

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The IUPAC name of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate (CID 157157632) is N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;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,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The canonical SMILES for N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate is CC(C)=CCC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC1CCCC1O.CC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CCCCCC1C(=O)CCC1CC(=O)N(CC)CC.CCCCCC1C(CC(=O)OC)CCC1(OC)OC.
What is the InChIKey of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
The InChIKey is ALZQUGJGOUQUGU-CKVSJGQWSA-N. The full InChI is InChI=1S/C16H29NO2.C16H26O.C15H28O4.C15H26O.C15H24O/c1-4-7-8-9-14-13(10-11-15(14)18)12-16(19)17(5-2)6-3;1-4-13(2)7-5-8-14(3)11-12-15-9-6-10-16(15)17;1-5-6-7-8-13-12(11-14(16)17-2)9-10-15(13,18-3)19-4;2*1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h13-14H,4-12H2,1-3H3;7,11,15H,4-6,8-10,12H2,1-3H3;12-13H,5-11H2,1-4H3;6,10,14-16H,4-5,7-9,11H2,1-3H3;6,10,14H,4-5,7-9,11H2,1-3H3/b;13-7+,14-11+;;2*13-10+.
What are the key properties of N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate?
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate has a molecular weight of 1216.91 g/mol, XLogP of 20.06, 32 rotatable bonds, 1 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,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 157157632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).