3,7-dimethylocta-2,6-dienyl hexanoate

C16H28O2 — CID 24837

IUPAC3,7-dimethylocta-2,6-dienyl hexanoate
SMILESCCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3
InChIKeyARVSCQUZFFSNKF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds9

About 3,7-dimethylocta-2,6-dienyl hexanoate

3,7-dimethylocta-2,6-dienyl hexanoate (PubChem CID 24837) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl hexanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl hexanoate
PubChem CID24837
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3,7-dimethylocta-2,6-dienyl hexanoate
SMILESCCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3
InChIKeyARVSCQUZFFSNKF-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Neryl butyrate
CID 5352162
2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Linalyl hexanoate
CID 564550
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Prenyl caproate
CID 173534

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl hexanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl hexanoate (CID 24837) is 3,7-dimethylocta-2,6-dienyl hexanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl hexanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl hexanoate is CCCCCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl hexanoate?
The InChIKey is ARVSCQUZFFSNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl hexanoate?
3,7-dimethylocta-2,6-dienyl hexanoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl hexanoate is sourced from PubChem (CID 24837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).