[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate

C17H30O2 — CID 171120681

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-6-15(4)10-11-17(18)19-13-12-16(5)9-7-8-14(2)3/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-
InChIKeyVMDVEVOHJJZFGJ-VBKFSLOCSA-N
MW266.42 g/mol
LogP5.05
Rot. Bonds9

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate (PubChem CID 171120681) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate
PubChem CID171120681
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate
SMILESCCC(C)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-6-15(4)10-11-17(18)19-13-12-16(5)9-7-8-14(2)3/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-
InChIKeyVMDVEVOHJJZFGJ-VBKFSLOCSA-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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate (CID 171120681) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate is CCC(C)CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate?
The InChIKey is VMDVEVOHJJZFGJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H30O2/c1-6-15(4)10-11-17(18)19-13-12-16(5)9-7-8-14(2)3/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate 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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-methylhexanoate is sourced from PubChem (CID 171120681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).