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

C18H32O2 — CID 71405750

IUPAC3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-6-8-12-17(7-2)18(19)20-14-13-16(5)11-9-10-15(3)4/h10,13,17H,6-9,11-12,14H2,1-5H3
InChIKeyIRGQKVKJPAFLOT-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.44
Rot. Bonds10

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

3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate (PubChem CID 71405750) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate
PubChem CID71405750
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-6-8-12-17(7-2)18(19)20-14-13-16(5)11-9-10-15(3)4/h10,13,17H,6-9,11-12,14H2,1-5H3
InChIKeyIRGQKVKJPAFLOT-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.44
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

[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene
CID 174893281
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate (CID 71405750) is 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate?
The InChIKey is IRGQKVKJPAFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-6-8-12-17(7-2)18(19)20-14-13-16(5)11-9-10-15(3)4/h10,13,17H,6-9,11-12,14H2,1-5H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate?
3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate has a molecular weight of 280.45 g/mol, XLogP of 5.44, 10 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 2-ethylhexanoate is sourced from PubChem (CID 71405750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).