(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

C12H20O3 — CID 546152

IUPAC(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC=CCC1O
InChIInChI=1S/C12H20O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h4-5,9-10,13H,6-8H2,1-3H3
InChIKeyCRJPKANRAWZARR-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds2

About (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 546152) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID546152
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC=CCC1O
InChIInChI=1S/C12H20O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h4-5,9-10,13H,6-8H2,1-3H3
InChIKeyCRJPKANRAWZARR-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
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 (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (CID 546152) is (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CC=CCC1O.
What is the InChIKey of (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is CRJPKANRAWZARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)11(14)15-8-9-6-4-5-7-10(9)13/h4-5,9-10,13H,6-8H2,1-3H3.
What are the key properties of (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
(6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxycyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 546152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).