[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate

C17H22O3 — CID 101165226

IUPAC[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate
SMILESCC(C)[C@H](O)C#C[C@@H](OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H22O3/c1-12(2)15(18)10-11-16(13(3)4)20-17(19)14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,1-4H3/t15-,16-/m1/s1
InChIKeyRQKZMWXHVUQGGA-HZPDHXFCSA-N
MW274.36 g/mol
LogP2.89
Rot. Bonds4

About [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate

[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate (PubChem CID 101165226) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate
PubChem CID101165226
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate
SMILESCC(C)[C@H](O)C#C[C@@H](OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H22O3/c1-12(2)15(18)10-11-16(13(3)4)20-17(19)14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,1-4H3/t15-,16-/m1/s1
InChIKeyRQKZMWXHVUQGGA-HZPDHXFCSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
CID 134880441
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
1-phenylethyl benzoate
CID 174857426
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[hydroxy(phenyl)methyl] benzoate
CID 22715526
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate?
The IUPAC name of [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate (CID 101165226) is [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate.
What is the SMILES notation for [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate?
The canonical SMILES for [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate is CC(C)[C@H](O)C#C[C@@H](OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate?
The InChIKey is RQKZMWXHVUQGGA-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)15(18)10-11-16(13(3)4)20-17(19)14-8-6-5-7-9-14/h5-9,12-13,15-16,18H,1-4H3/t15-,16-/m1/s1.
What are the key properties of [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate?
[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate is sourced from PubChem (CID 101165226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).