2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate

C36H60O6 — CID 159089537

IUPAC2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CCC1(C)C.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C
InChIInChI=1S/3C12H20O2/c3*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h3*5,7H,6,8-9H2,1-4H3/t2*12-;/m10./s1
InChIKeyKBWNYSIAXMBMGI-GPFGRTHNSA-N
MW588.87 g/mol
LogP8.80
Rot. Bonds9

About 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate

2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate (PubChem CID 159089537) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate
PubChem CID159089537
Molecular FormulaC36H60O6
Molecular Weight588.87 g/mol
Exact Mass588.44
IUPAC Name2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CCC1(C)C.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C
InChIInChI=1S/3C12H20O2/c3*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h3*5,7H,6,8-9H2,1-4H3/t2*12-;/m10./s1
InChIKeyKBWNYSIAXMBMGI-GPFGRTHNSA-N
XLogP8.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate?
The IUPAC name of 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate (CID 159089537) is 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate.
What is the SMILES notation for 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate?
The canonical SMILES for 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate is CC(=O)OCCC1(C)C=CCC1(C)C.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C.
What is the InChIKey of 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate?
The InChIKey is KBWNYSIAXMBMGI-GPFGRTHNSA-N. The full InChI is InChI=1S/3C12H20O2/c3*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h3*5,7H,6,8-9H2,1-4H3/t2*12-;/m10./s1.
What are the key properties of 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate?
2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate has a molecular weight of 588.87 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-(1,5,5-trimethylcyclopent-2-en-1-yl)ethyl acetate is sourced from PubChem (CID 159089537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).