[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate

C9H14O3 — CID 131105302

IUPAC[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)C=C1C
InChIInChI=1S/C9H14O3/c1-6-3-9(11)4-8(6)5-12-7(2)10/h3,8-9,11H,4-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyLFSUZEUPSALJJD-RKDXNWHRSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate

[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate (PubChem CID 131105302) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate
PubChem CID131105302
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)C=C1C
InChIInChI=1S/C9H14O3/c1-6-3-9(11)4-8(6)5-12-7(2)10/h3,8-9,11H,4-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyLFSUZEUPSALJJD-RKDXNWHRSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate (CID 131105302) is [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate is CC(=O)OC[C@H]1C[C@H](O)C=C1C.
What is the InChIKey of [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate?
The InChIKey is LFSUZEUPSALJJD-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-9(11)4-8(6)5-12-7(2)10/h3,8-9,11H,4-5H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate?
[(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 131105302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).