2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene

C23H36O2 — CID 44586880

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC)c1
InChIInChI=1S/C23H36O2/c1-7-8-9-13-20-16-22(24-5)21(23(17-20)25-6)15-14-19(4)12-10-11-18(2)3/h11,14,16-17H,7-10,12-13,15H2,1-6H3/b19-14+
InChIKeyGDBWRAFIFHBEOL-XMHGGMMESA-N
MW344.54 g/mol
LogP6.67
Rot. Bonds11

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene (PubChem CID 44586880) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene
PubChem CID44586880
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC)c1
InChIInChI=1S/C23H36O2/c1-7-8-9-13-20-16-22(24-5)21(23(17-20)25-6)15-14-19(4)12-10-11-18(2)3/h11,14,16-17H,7-10,12-13,15H2,1-6H3/b19-14+
InChIKeyGDBWRAFIFHBEOL-XMHGGMMESA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene (CID 44586880) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene is CCCCCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC)c1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene?
The InChIKey is GDBWRAFIFHBEOL-XMHGGMMESA-N. The full InChI is InChI=1S/C23H36O2/c1-7-8-9-13-20-16-22(24-5)21(23(17-20)25-6)15-14-19(4)12-10-11-18(2)3/h11,14,16-17H,7-10,12-13,15H2,1-6H3/b19-14+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene has a molecular weight of 344.54 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethoxy-5-pentylbenzene is sourced from PubChem (CID 44586880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).