[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate

C17H30O2 — CID 10858428

IUPAC[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)/C=C/C[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-6-9-17(18)19-16(5)13-8-12-15(4)11-7-10-14(2)3/h8,10,13,15-16H,6-7,9,11-12H2,1-5H3/b13-8+/t15-,16+/m1/s1
InChIKeyFIXGIMVJJSJUPL-HRANTDMQSA-N
MW266.42 g/mol
LogP5.05
Rot. Bonds9

About [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate

[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate (PubChem CID 10858428) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate.

Molecular Properties

Compound Name[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate
PubChem CID10858428
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)/C=C/C[C@H](C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-6-9-17(18)19-16(5)13-8-12-15(4)11-7-10-14(2)3/h8,10,13,15-16H,6-7,9,11-12H2,1-5H3/b13-8+/t15-,16+/m1/s1
InChIKeyFIXGIMVJJSJUPL-HRANTDMQSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate?
The IUPAC name of [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate (CID 10858428) is [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate.
What is the SMILES notation for [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate?
The canonical SMILES for [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate is CCCC(=O)O[C@@H](C)/C=C/C[C@H](C)CCC=C(C)C.
What is the InChIKey of [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate?
The InChIKey is FIXGIMVJJSJUPL-HRANTDMQSA-N. The full InChI is InChI=1S/C17H30O2/c1-6-9-17(18)19-16(5)13-8-12-15(4)11-7-10-14(2)3/h8,10,13,15-16H,6-7,9,11-12H2,1-5H3/b13-8+/t15-,16+/m1/s1.
What are the key properties of [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate?
[(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate has a molecular weight of 266.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,6R)-6,10-dimethylundeca-3,9-dien-2-yl] butanoate is sourced from PubChem (CID 10858428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).