[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate

C8H12O3 — CID 13054760

IUPAC[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C8H12O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2,4,7-8,10H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyPTOPFIIYFSHVJP-HTQZYQBOSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds1

About [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate

[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 13054760) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID13054760
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C8H12O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2,4,7-8,10H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyPTOPFIIYFSHVJP-HTQZYQBOSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
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-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate (CID 13054760) is [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](O)CC1.
What is the InChIKey of [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is PTOPFIIYFSHVJP-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2,4,7-8,10H,3,5H2,1H3/t7-,8-/m1/s1.
What are the key properties of [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 156.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 13054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).