methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate

C22H36O4 — CID 160920484

IUPACmethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C=CCC1(C)C.COC(=O)C[C@]1(C)CC=CC1(C)C
InChIInChI=1S/2C11H18O2/c2*1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5,7H,6,8H2,1-4H3;5-6H,7-8H2,1-4H3/t2*11-/m00/s1
InChIKeySRYRNHLALLKZRS-QHUNOZLZSA-N
MW364.53 g/mol
LogP5.08
Rot. Bonds4

About methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate

methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate (PubChem CID 160920484) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate
PubChem CID160920484
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C=CCC1(C)C.COC(=O)C[C@]1(C)CC=CC1(C)C
InChIInChI=1S/2C11H18O2/c2*1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5,7H,6,8H2,1-4H3;5-6H,7-8H2,1-4H3/t2*11-/m00/s1
InChIKeySRYRNHLALLKZRS-QHUNOZLZSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate (CID 160920484) is methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate is COC(=O)C[C@]1(C)C=CCC1(C)C.COC(=O)C[C@]1(C)CC=CC1(C)C.
What is the InChIKey of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate?
The InChIKey is SRYRNHLALLKZRS-QHUNOZLZSA-N. The full InChI is InChI=1S/2C11H18O2/c2*1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5,7H,6,8H2,1-4H3;5-6H,7-8H2,1-4H3/t2*11-/m00/s1.
What are the key properties of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate?
methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate has a molecular weight of 364.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate;methyl 2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 160920484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).