[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate

C9H14O3 — CID 15273291

IUPAC[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C9H14O3/c1-7(11)12-6-9-3-2-8(4-9)5-10/h2-3,8-10H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyIAALUCYUZVBOAX-BDAKNGLRSA-N
MW170.21 g/mol
LogP0.73
Rot. Bonds3

About [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate

[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate (PubChem CID 15273291) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
PubChem CID15273291
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C9H14O3/c1-7(11)12-6-9-3-2-8(4-9)5-10/h2-3,8-10H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyIAALUCYUZVBOAX-BDAKNGLRSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.73
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 [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate (CID 15273291) is [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@@H](CO)C1.
What is the InChIKey of [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate?
The InChIKey is IAALUCYUZVBOAX-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(11)12-6-9-3-2-8(4-9)5-10/h2-3,8-10H,4-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate?
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate has a molecular weight of 170.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 15273291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).