[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate

C12H20O2 — CID 91748887

IUPAC[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C(C)[C@H](C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1
InChIKeyLZTCNNXHQNNINB-GXSJLCMTSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds2

About [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate

[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate (PubChem CID 91748887) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
PubChem CID91748887
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C(C)[C@H](C)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1
InChIKeyLZTCNNXHQNNINB-GXSJLCMTSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
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 [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate (CID 91748887) is [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate is CC(=O)OC[C@H]1C=C(C)[C@H](C)C1(C)C.
What is the InChIKey of [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate?
The InChIKey is LZTCNNXHQNNINB-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1.
What are the key properties of [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate?
[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 91748887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).