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

C17H28O2 — CID 70570122

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C1CCCCC1
InChIInChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3/b15-12+
InChIKeyNEEOZPFIPSWZMC-NTCAYCPXSA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds6

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

[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate (PubChem CID 70570122) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
PubChem CID70570122
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C1CCCCC1
InChIInChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3/b15-12+
InChIKeyNEEOZPFIPSWZMC-NTCAYCPXSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate (CID 70570122) is [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate is CC(C)=CCC/C(C)=C/COC(=O)C1CCCCC1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate?
The InChIKey is NEEOZPFIPSWZMC-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3/b15-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.80, 6 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] cyclohexanecarboxylate is sourced from PubChem (CID 70570122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).