2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C15H26O2 — CID 18336244

IUPAC2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-8-11-7-12(13)10(3)9(11)2/h9-13H,6-8H2,1-5H3
InChIKeyKHKNRPGRZQYEHE-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.65
Rot. Bonds3

About 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336244) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336244
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-8-11-7-12(13)10(3)9(11)2/h9-13H,6-8H2,1-5H3
InChIKeyKHKNRPGRZQYEHE-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336244) is 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)OC(=O)C1CC2CC1C(C)C2C.
What is the InChIKey of 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KHKNRPGRZQYEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-15(4,5)17-14(16)13-8-11-7-12(13)10(3)9(11)2/h9-13H,6-8H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).