methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate

C11H18O2 — CID 11622445

IUPACmethyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C([11CH3])CCCC1(C)C
InChIInChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-7H2,1-4H3/i1-1
InChIKeyNNSDFWCDDSJPFI-BJUDXGSMSA-N
MW181.26 g/mol
LogP2.69
Rot. Bonds1

About methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate

methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate (PubChem CID 11622445) has the molecular formula C11H18O2 and a molecular weight of 181.26 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate
PubChem CID11622445
Molecular FormulaC11H18O2
Molecular Weight181.26 g/mol
Exact Mass181.14
IUPAC Namemethyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C([11CH3])CCCC1(C)C
InChIInChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-7H2,1-4H3/i1-1
InChIKeyNNSDFWCDDSJPFI-BJUDXGSMSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate (CID 11622445) is methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate is COC(=O)C1=C([11CH3])CCCC1(C)C.
What is the InChIKey of methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate?
The InChIKey is NNSDFWCDDSJPFI-BJUDXGSMSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-7H2,1-4H3/i1-1.
What are the key properties of methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate?
methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate has a molecular weight of 181.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate is sourced from PubChem (CID 11622445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).