3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester

C12H18O2 — CID 118200

IUPACethyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=C)C=CCC1(C)C
InChIInChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7,10H,2,5,8H2,1,3-4H3
InChIKeyDOVGPJULTGXWJT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.90
Rot. Bonds3

About 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester

3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester (PubChem CID 118200) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
PubChem CID118200
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=C)C=CCC1(C)C
InChIInChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7,10H,2,5,8H2,1,3-4H3
InChIKeyDOVGPJULTGXWJT-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity274

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester?
The IUPAC name of 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester (CID 118200) is ethyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester?
The canonical SMILES for 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester is CCOC(=O)C1C(=C)C=CCC1(C)C.
What is the InChIKey of 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester?
The InChIKey is DOVGPJULTGXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7,10H,2,5,8H2,1,3-4H3.
What are the key properties of 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester?
3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester has a molecular weight of 194.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester is sourced from PubChem (CID 118200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).