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

C11H18O2 — CID 122697753

IUPACmethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC=CC1(C)C
InChIInChI=1S/C11H18O2/c1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5-6H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyYPNPMBJFQJEUPW-NSHDSACASA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

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

methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate (PubChem CID 122697753) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate
PubChem CID122697753
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC=CC1(C)C
InChIInChI=1S/C11H18O2/c1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5-6H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyYPNPMBJFQJEUPW-NSHDSACASA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
The IUPAC name of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate (CID 122697753) is methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate is 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?
The InChIKey is YPNPMBJFQJEUPW-NSHDSACASA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)6-5-7-11(10,3)8-9(12)13-4/h5-6H,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate?
methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 122697753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).