methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate

C13H22O3 — CID 10489438

IUPACmethyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1=CC(C)(C)CCC1O
InChIInChI=1S/C13H22O3/c1-12(2)7-6-10(14)9(8-12)13(3,4)11(15)16-5/h8,10,14H,6-7H2,1-5H3
InChIKeyFPJUSMCYWJLRGT-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate

methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate (PubChem CID 10489438) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate
PubChem CID10489438
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1=CC(C)(C)CCC1O
InChIInChI=1S/C13H22O3/c1-12(2)7-6-10(14)9(8-12)13(3,4)11(15)16-5/h8,10,14H,6-7H2,1-5H3
InChIKeyFPJUSMCYWJLRGT-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,3-dimethylcycloheptyl)-2-methylpropanoate
CID 144518048
methyl 2-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 80706394
methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate
CID 87567850
methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate
CID 10919705
methyl 2-cyclopropyl-2-hydroxypropanoate
CID 62212878
methyl 2-[(4,4-dimethylcycloheptyl)amino]-2-methylpropanoate
CID 65084105
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
methyl 2-[(2R,5R)-5-hydroxyoxan-2-yl]-2-methylpropanoate
CID 129408225
methyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)-2-methylpropanoate
CID 116890141
methyl 2-(5-cyclobutyl-1H-imidazol-2-yl)-2-methylpropanoate
CID 116880499
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate (CID 10489438) is methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate is COC(=O)C(C)(C)C1=CC(C)(C)CCC1O.
What is the InChIKey of methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate?
The InChIKey is FPJUSMCYWJLRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)7-6-10(14)9(8-12)13(3,4)11(15)16-5/h8,10,14H,6-7H2,1-5H3.
What are the key properties of methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate?
methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-2-methylpropanoate is sourced from PubChem (CID 10489438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).