ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

C12H20O3 — CID 21430990

IUPACethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(C)(O)C=CCC1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-10(13)9-11(2,3)7-6-8-12(9,4)14/h6,8-9,14H,5,7H2,1-4H3
InChIKeyPREHEHKBFUMLNS-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds2

About ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 21430990) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID21430990
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(C)(O)C=CCC1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-10(13)9-11(2,3)7-6-8-12(9,4)14/h6,8-9,14H,5,7H2,1-4H3
InChIKeyPREHEHKBFUMLNS-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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Related Compounds

ethyl (2Z)-2-ethylidene-6,6-dimethylcyclohex-3-ene-1-carboxylate
CID 70603216
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 57295600
ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
ethyl 2-(5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 142858337
ethyl 2-amino-3,3-diethyl-2-methylcyclopropane-1-carboxylate
CID 70539295
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 72965039
ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate
CID 68615446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (CID 21430990) is ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(C)(O)C=CCC1(C)C.
What is the InChIKey of ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is PREHEHKBFUMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-10(13)9-11(2,3)7-6-8-12(9,4)14/h6,8-9,14H,5,7H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate 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 ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21430990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).