(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C15H26O2 — CID 22082179

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
InChIKeyCEVCMCWHMHJEQS-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.79
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 22082179) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
PubChem CID22082179
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
InChIKeyCEVCMCWHMHJEQS-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 22082179) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The InChIKey is CEVCMCWHMHJEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 22082179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).