[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate

C14H28O2 — CID 3085861

IUPAC[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
SMILESCCCC(=O)O[C@](C)(CC)CC[C@H](C)CC
InChIInChI=1S/C14H28O2/c1-6-9-13(15)16-14(5,8-3)11-10-12(4)7-2/h12H,6-11H2,1-5H3/t12-,14-/m1/s1
InChIKeySATZGCHQVUBWGY-TZMCWYRMSA-N
MW228.38 g/mol
LogP4.32
Rot. Bonds8

About [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate

[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate (PubChem CID 3085861) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate.

Molecular Properties

Compound Name[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
PubChem CID3085861
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate
SMILESCCCC(=O)O[C@](C)(CC)CC[C@H](C)CC
InChIInChI=1S/C14H28O2/c1-6-9-13(15)16-14(5,8-3)11-10-12(4)7-2/h12H,6-11H2,1-5H3/t12-,14-/m1/s1
InChIKeySATZGCHQVUBWGY-TZMCWYRMSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate?
The IUPAC name of [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate (CID 3085861) is [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate.
What is the SMILES notation for [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate?
The canonical SMILES for [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate is CCCC(=O)O[C@](C)(CC)CC[C@H](C)CC.
What is the InChIKey of [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate?
The InChIKey is SATZGCHQVUBWGY-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-9-13(15)16-14(5,8-3)11-10-12(4)7-2/h12H,6-11H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate?
[(3R,6R)-3,6-dimethyloctan-3-yl] butanoate has a molecular weight of 228.38 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,6-dimethyloctan-3-yl] butanoate is sourced from PubChem (CID 3085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).