methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate

C12H20O2 — CID 19896083

IUPACmethyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C)C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h8,10H,2,6-7H2,1,3-5H3
InChIKeyPEDFZCJERXQFML-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds1

About methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate

methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate (PubChem CID 19896083) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate
PubChem CID19896083
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C)C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h8,10H,2,6-7H2,1,3-5H3
InChIKeyPEDFZCJERXQFML-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate (CID 19896083) is methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate is C=C1CCC(C)C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is PEDFZCJERXQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-7-9(2)12(3,4)10(8)11(13)14-5/h8,10H,2,6-7H2,1,3-5H3.
What are the key properties of methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate?
methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6-trimethyl-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 19896083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).