[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate

C17H30O3 — CID 102409938

IUPAC[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate
SMILESCCCCCC/C(=C/[C@@H]1CCC[C@H](CC)O1)OC(C)=O
InChIInChI=1S/C17H30O3/c1-4-6-7-8-10-16(19-14(3)18)13-17-12-9-11-15(5-2)20-17/h13,15,17H,4-12H2,1-3H3/b16-13-/t15-,17-/m0/s1
InChIKeyACNBNHHKBWTXDL-JULNBCLVSA-N
MW282.42 g/mol
LogP4.75
Rot. Bonds8

About [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate

[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate (PubChem CID 102409938) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate
PubChem CID102409938
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate
SMILESCCCCCC/C(=C/[C@@H]1CCC[C@H](CC)O1)OC(C)=O
InChIInChI=1S/C17H30O3/c1-4-6-7-8-10-16(19-14(3)18)13-17-12-9-11-15(5-2)20-17/h13,15,17H,4-12H2,1-3H3/b16-13-/t15-,17-/m0/s1
InChIKeyACNBNHHKBWTXDL-JULNBCLVSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate?
The IUPAC name of [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate (CID 102409938) is [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate is CCCCCC/C(=C/[C@@H]1CCC[C@H](CC)O1)OC(C)=O.
What is the InChIKey of [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate?
The InChIKey is ACNBNHHKBWTXDL-JULNBCLVSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-6-7-8-10-16(19-14(3)18)13-17-12-9-11-15(5-2)20-17/h13,15,17H,4-12H2,1-3H3/b16-13-/t15-,17-/m0/s1.
What are the key properties of [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate?
[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate has a molecular weight of 282.42 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate is sourced from PubChem (CID 102409938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).