(4-hydroxycyclohex-2-en-1-yl) acetate

C8H12O3 — CID 13054758

IUPAC(4-hydroxycyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(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
InChIKeyPTOPFIIYFSHVJP-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds1

About (4-hydroxycyclohex-2-en-1-yl) acetate

(4-hydroxycyclohex-2-en-1-yl) acetate (PubChem CID 13054758) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4-hydroxycyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-hydroxycyclohex-2-en-1-yl) acetate
PubChem CID13054758
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4-hydroxycyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(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
InChIKeyPTOPFIIYFSHVJP-UHFFFAOYSA-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 (4-hydroxycyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-hydroxycyclohex-2-en-1-yl) acetate (CID 13054758) is (4-hydroxycyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-hydroxycyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-hydroxycyclohex-2-en-1-yl) acetate is CC(=O)OC1C=CC(O)CC1.
What is the InChIKey of (4-hydroxycyclohex-2-en-1-yl) acetate?
The InChIKey is PTOPFIIYFSHVJP-UHFFFAOYSA-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.
What are the key properties of (4-hydroxycyclohex-2-en-1-yl) acetate?
(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 (4-hydroxycyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 13054758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).