5,7,7-trimethyloctan-3-yl acetate

C13H26O2 — CID 170848726

IUPAC5,7,7-trimethyloctan-3-yl acetate
SMILESCCC(CC(C)CC(C)(C)C)OC(C)=O
InChIInChI=1S/C13H26O2/c1-7-12(15-11(3)14)8-10(2)9-13(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyLECDVZSUHMXNOM-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds5

About 5,7,7-trimethyloctan-3-yl acetate

5,7,7-trimethyloctan-3-yl acetate (PubChem CID 170848726) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 5,7,7-trimethyloctan-3-yl acetate.

Molecular Properties

Compound Name5,7,7-trimethyloctan-3-yl acetate
PubChem CID170848726
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name5,7,7-trimethyloctan-3-yl acetate
SMILESCCC(CC(C)CC(C)(C)C)OC(C)=O
InChIInChI=1S/C13H26O2/c1-7-12(15-11(3)14)8-10(2)9-13(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyLECDVZSUHMXNOM-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyloctan-3-yl acetate?
The IUPAC name of 5,7,7-trimethyloctan-3-yl acetate (CID 170848726) is 5,7,7-trimethyloctan-3-yl acetate.
What is the SMILES notation for 5,7,7-trimethyloctan-3-yl acetate?
The canonical SMILES for 5,7,7-trimethyloctan-3-yl acetate is CCC(CC(C)CC(C)(C)C)OC(C)=O.
What is the InChIKey of 5,7,7-trimethyloctan-3-yl acetate?
The InChIKey is LECDVZSUHMXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-12(15-11(3)14)8-10(2)9-13(4,5)6/h10,12H,7-9H2,1-6H3.
What are the key properties of 5,7,7-trimethyloctan-3-yl acetate?
5,7,7-trimethyloctan-3-yl acetate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyloctan-3-yl acetate is sourced from PubChem (CID 170848726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).