[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate

C16H28O2 — CID 100943954

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(C)C
InChIInChI=1S/C16H28O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,11,14H,6,8-10,12H2,1-5H3/b15-11+
InChIKeyDUFDVHTVEPGEQM-RVDMUPIBSA-N
MW252.40 g/mol
LogP4.66
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate (PubChem CID 100943954) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate
PubChem CID100943954
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(C)C
InChIInChI=1S/C16H28O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,11,14H,6,8-10,12H2,1-5H3/b15-11+
InChIKeyDUFDVHTVEPGEQM-RVDMUPIBSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.66
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

Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Neryl butyrate
CID 5352162
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Geranyl isobutyrate
CID 6086514
Citronellyl valerate
CID 61416

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate (CID 100943954) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate is CC(C)=CCC/C(C)=C/COC(=O)CCC(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate?
The InChIKey is DUFDVHTVEPGEQM-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,11,14H,6,8-10,12H2,1-5H3/b15-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate has a molecular weight of 252.40 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate is sourced from PubChem (CID 100943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).