[(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate

C17H30O2 — CID 5352487

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

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate (PubChem CID 5352487) 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] 5-methylhexanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate
PubChem CID5352487
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCCC(C)C
InChIInChI=1S/C17H30O2/c1-14(2)8-6-10-16(5)12-13-19-17(18)11-7-9-15(3)4/h8,12,15H,6-7,9-11,13H2,1-5H3/b16-12-
InChIKeyZKNPBCUOCULKRL-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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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
2-Hexenyl hexanoate, (2E)-
CID 5352973
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Citronellyl valerate
CID 61416
Linalyl hexanoate
CID 564550
Neryl valerate
CID 6436375
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Geranyl 2-ethylbutyrate
CID 5362579

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate (CID 5352487) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate is CC(C)=CCC/C(C)=C\COC(=O)CCCC(C)C.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 5-methylhexanoate?
The InChIKey is ZKNPBCUOCULKRL-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H30O2/c1-14(2)8-6-10-16(5)12-13-19-17(18)11-7-9-15(3)4/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] 5-methylhexanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 5-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] 5-methylhexanoate is sourced from PubChem (CID 5352487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).