methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate

C13H22O2 — CID 130210405

IUPACmethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)10-6-7-13(3,4)8-11(10)12(14)15-5/h9H,6-8H2,1-5H3
InChIKeyFXQWGUKRROYYTQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate

methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate (PubChem CID 130210405) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
PubChem CID130210405
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)10-6-7-13(3,4)8-11(10)12(14)15-5/h9H,6-8H2,1-5H3
InChIKeyFXQWGUKRROYYTQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate (CID 130210405) is methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate is COC(=O)C1=C(C(C)C)CCC(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The InChIKey is FXQWGUKRROYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)10-6-7-13(3,4)8-11(10)12(14)15-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 130210405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).