3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate

C15H30O2 — CID 86230225

IUPAC3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-8-15(7,11-9-10-12(2)3)17-13(16)14(4,5)6/h12H,8-11H2,1-7H3
InChIKeyQLHWJXHLBUDJIK-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds6

About 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate

3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate (PubChem CID 86230225) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate
PubChem CID86230225
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate
SMILESCCC(C)(CCCC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-8-15(7,11-9-10-12(2)3)17-13(16)14(4,5)6/h12H,8-11H2,1-7H3
InChIKeyQLHWJXHLBUDJIK-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate?
The IUPAC name of 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate (CID 86230225) is 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate is CCC(C)(CCCC(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate?
The InChIKey is QLHWJXHLBUDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-8-15(7,11-9-10-12(2)3)17-13(16)14(4,5)6/h12H,8-11H2,1-7H3.
What are the key properties of 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate?
3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctan-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 86230225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).