[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate

C12H20O3 — CID 547752

IUPAC[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(C(C)(C)O)CC1
InChIInChI=1S/C12H20O3/c1-9(13)15-8-10-4-6-11(7-5-10)12(2,3)14/h4,11,14H,5-8H2,1-3H3
InChIKeyGAJGPKMCPGWYGC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds3

About [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate

[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate (PubChem CID 547752) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate
PubChem CID547752
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(C(C)(C)O)CC1
InChIInChI=1S/C12H20O3/c1-9(13)15-8-10-4-6-11(7-5-10)12(2,3)14/h4,11,14H,5-8H2,1-3H3
InChIKeyGAJGPKMCPGWYGC-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
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-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate?
The IUPAC name of [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate (CID 547752) is [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate is CC(=O)OCC1=CCC(C(C)(C)O)CC1.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate?
The InChIKey is GAJGPKMCPGWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(13)15-8-10-4-6-11(7-5-10)12(2,3)14/h4,11,14H,5-8H2,1-3H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate?
[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 547752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).