[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate

C15H26O3 — CID 162939933

IUPAC[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(\C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+/t15-/m1/s1
InChIKeyKJYMNPLQWSOOKV-XETPBLJFSA-N
MW254.37 g/mol
LogP3.24
Rot. Bonds8

About [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate

[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate (PubChem CID 162939933) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
PubChem CID162939933
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(\C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+/t15-/m1/s1
InChIKeyKJYMNPLQWSOOKV-XETPBLJFSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate?
The IUPAC name of [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate (CID 162939933) is [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate.
What is the SMILES notation for [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate?
The canonical SMILES for [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate is C=C[C@@](C)(O)CC/C=C(\C)COC(=O)CC(C)C.
What is the InChIKey of [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate?
The InChIKey is KJYMNPLQWSOOKV-XETPBLJFSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+/t15-/m1/s1.
What are the key properties of [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate?
[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate is sourced from PubChem (CID 162939933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).