[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate

C17H26O3 — CID 46934737

IUPAC[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate
SMILESCC(C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-14(2)8-7-11-17(3,19)12-13-20-16(18)15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3/t17-/m1/s1
InChIKeyULBOPHTXADFUBM-QGZVFWFLSA-N
MW278.39 g/mol
LogP3.81
Rot. Bonds8

About [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate

[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate (PubChem CID 46934737) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate
PubChem CID46934737
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate
SMILESCC(C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-14(2)8-7-11-17(3,19)12-13-20-16(18)15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3/t17-/m1/s1
InChIKeyULBOPHTXADFUBM-QGZVFWFLSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate?
The IUPAC name of [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate (CID 46934737) is [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate.
What is the SMILES notation for [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate?
The canonical SMILES for [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate is CC(C)CCC[C@@](C)(O)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate?
The InChIKey is ULBOPHTXADFUBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(2)8-7-11-17(3,19)12-13-20-16(18)15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3/t17-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate?
[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate has a molecular weight of 278.39 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate is sourced from PubChem (CID 46934737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).