1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene

C20H29BrO4 — CID 14542947

IUPAC1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)cc1Br
InChIInChI=1S/C20H29BrO4/c1-15(2)7-6-8-16(3)9-10-17-11-20(25-14-23-5)18(21)12-19(17)24-13-22-4/h7,9,11-12H,6,8,10,13-14H2,1-5H3/b16-9+
InChIKeyBUWGRXNGHYAFEF-CXUHLZMHSA-N
MW413.35 g/mol
LogP5.65
Rot. Bonds11

About 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene

1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene (PubChem CID 14542947) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene
PubChem CID14542947
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)cc1Br
InChIInChI=1S/C20H29BrO4/c1-15(2)7-6-8-16(3)9-10-17-11-20(25-14-23-5)18(21)12-19(17)24-13-22-4/h7,9,11-12H,6,8,10,13-14H2,1-5H3/b16-9+
InChIKeyBUWGRXNGHYAFEF-CXUHLZMHSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene?
The IUPAC name of 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene (CID 14542947) is 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene.
What is the SMILES notation for 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene?
The canonical SMILES for 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene is COCOc1cc(C/C=C(\C)CCC=C(C)C)c(OCOC)cc1Br.
What is the InChIKey of 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene?
The InChIKey is BUWGRXNGHYAFEF-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H29BrO4/c1-15(2)7-6-8-16(3)9-10-17-11-20(25-14-23-5)18(21)12-19(17)24-13-22-4/h7,9,11-12H,6,8,10,13-14H2,1-5H3/b16-9+.
What are the key properties of 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene?
1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene has a molecular weight of 413.35 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-bis(methoxymethoxy)benzene is sourced from PubChem (CID 14542947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).