[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate

C17H30O3 — CID 134863295

IUPAC[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate
SMILESC=CC/C=C(/C)CC[C@H](CCC[C@H](C)OC)OC(C)=O
InChIInChI=1S/C17H30O3/c1-6-7-9-14(2)12-13-17(20-16(4)18)11-8-10-15(3)19-5/h6,9,15,17H,1,7-8,10-13H2,2-5H3/b14-9-/t15-,17-/m0/s1
InChIKeyVYPXMJMFNLBSPD-FBEWKCLCSA-N
MW282.42 g/mol
LogP4.43
Rot. Bonds11

About [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate

[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate (PubChem CID 134863295) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate.

Molecular Properties

Compound Name[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate
PubChem CID134863295
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate
SMILESC=CC/C=C(/C)CC[C@H](CCC[C@H](C)OC)OC(C)=O
InChIInChI=1S/C17H30O3/c1-6-7-9-14(2)12-13-17(20-16(4)18)11-8-10-15(3)19-5/h6,9,15,17H,1,7-8,10-13H2,2-5H3/b14-9-/t15-,17-/m0/s1
InChIKeyVYPXMJMFNLBSPD-FBEWKCLCSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
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,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate?
The IUPAC name of [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate (CID 134863295) is [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate.
What is the SMILES notation for [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate?
The canonical SMILES for [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate is C=CC/C=C(/C)CC[C@H](CCC[C@H](C)OC)OC(C)=O.
What is the InChIKey of [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate?
The InChIKey is VYPXMJMFNLBSPD-FBEWKCLCSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-7-9-14(2)12-13-17(20-16(4)18)11-8-10-15(3)19-5/h6,9,15,17H,1,7-8,10-13H2,2-5H3/b14-9-/t15-,17-/m0/s1.
What are the key properties of [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate?
[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate has a molecular weight of 282.42 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate is sourced from PubChem (CID 134863295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).