[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate

C10H18O3 — CID 45258738

IUPAC[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate
SMILESC=C[C@H](O)CCC[C@H](C)OC(C)=O
InChIInChI=1S/C10H18O3/c1-4-10(12)7-5-6-8(2)13-9(3)11/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyBZTGDTSZZNCQNA-WPRPVWTQSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate

[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate (PubChem CID 45258738) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate
PubChem CID45258738
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate
SMILESC=C[C@H](O)CCC[C@H](C)OC(C)=O
InChIInChI=1S/C10H18O3/c1-4-10(12)7-5-6-8(2)13-9(3)11/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyBZTGDTSZZNCQNA-WPRPVWTQSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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 [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate?
The IUPAC name of [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate (CID 45258738) is [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate.
What is the SMILES notation for [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate?
The canonical SMILES for [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate is C=C[C@H](O)CCC[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate?
The InChIKey is BZTGDTSZZNCQNA-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-10(12)7-5-6-8(2)13-9(3)11/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10-/m0/s1.
What are the key properties of [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate?
[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate is sourced from PubChem (CID 45258738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).