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

C25H46O2 — CID 173120607

IUPAC3,7-dimethylocta-2,6-dienyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26)27-22-21-24(4)19-17-18-23(2)3/h18,21H,5-17,19-20,22H2,1-4H3
InChIKeySLMMMLYCGRDFNL-UHFFFAOYSA-N
MW378.64 g/mol
LogP8.31
Rot. Bonds18

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

3,7-dimethylocta-2,6-dienyl pentadecanoate (PubChem CID 173120607) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl pentadecanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl pentadecanoate
PubChem CID173120607
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name3,7-dimethylocta-2,6-dienyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26)27-22-21-24(4)19-17-18-23(2)3/h18,21H,5-17,19-20,22H2,1-4H3
InChIKeySLMMMLYCGRDFNL-UHFFFAOYSA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.31
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

[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(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)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
CID 10918868

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl pentadecanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl pentadecanoate (CID 173120607) is 3,7-dimethylocta-2,6-dienyl pentadecanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl pentadecanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl pentadecanoate?
The InChIKey is SLMMMLYCGRDFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26)27-22-21-24(4)19-17-18-23(2)3/h18,21H,5-17,19-20,22H2,1-4H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl pentadecanoate?
3,7-dimethylocta-2,6-dienyl pentadecanoate has a molecular weight of 378.64 g/mol, XLogP of 8.31, 18 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 pentadecanoate is sourced from PubChem (CID 173120607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).