methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate

C11H18O2 — CID 14023805

IUPACmethyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)C2(C)C
InChIInChI=1S/C11H18O2/c1-10(2)8-4-6-11(10,7-5-8)9(12)13-3/h8H,4-7H2,1-3H3
InChIKeyINHMSSIZRUWCJN-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds1

About methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 14023805) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID14023805
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)C2(C)C
InChIInChI=1S/C11H18O2/c1-10(2)8-4-6-11(10,7-5-8)9(12)13-3/h8H,4-7H2,1-3H3
InChIKeyINHMSSIZRUWCJN-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 14023805) is methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CC1)C2(C)C.
What is the InChIKey of methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is INHMSSIZRUWCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)8-4-6-11(10,7-5-8)9(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 14023805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).