[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate

C14H28O3 — CID 11831669

IUPAC[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)CO
InChIInChI=1S/C14H28O3/c1-6-7-8-9-12(11(2)10-15)17-13(16)14(3,4)5/h11-12,15H,6-10H2,1-5H3/t11-,12-/m1/s1
InChIKeyBOAQPPFLPRECMA-VXGBXAGGSA-N
MW244.37 g/mol
LogP3.15
Rot. Bonds7

About [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate

[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11831669) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate
PubChem CID11831669
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)CO
InChIInChI=1S/C14H28O3/c1-6-7-8-9-12(11(2)10-15)17-13(16)14(3,4)5/h11-12,15H,6-10H2,1-5H3/t11-,12-/m1/s1
InChIKeyBOAQPPFLPRECMA-VXGBXAGGSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate (CID 11831669) is [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)CO.
What is the InChIKey of [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BOAQPPFLPRECMA-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H28O3/c1-6-7-8-9-12(11(2)10-15)17-13(16)14(3,4)5/h11-12,15H,6-10H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate?
[(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 244.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-hydroxy-2-methyloctan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11831669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).