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

C18H24O2 — CID 5366044

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccccc1
InChIInChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
InChIKeyUXAIJXIHZDZMSK-FOWTUZBSSA-N
MW272.39 g/mol
LogP4.47
Rot. Bonds7

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate (PubChem CID 5366044) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate
PubChem CID5366044
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccccc1
InChIInChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
InChIKeyUXAIJXIHZDZMSK-FOWTUZBSSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.47
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] 2-phenylacetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate (CID 5366044) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate is CC(C)=CCC/C(C)=C/COC(=O)Cc1ccccc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate?
The InChIKey is UXAIJXIHZDZMSK-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate has a molecular weight of 272.39 g/mol, XLogP of 4.47, 7 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] 2-phenylacetate is sourced from PubChem (CID 5366044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).