[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene

C17H23BrO — CID 102293653

IUPAC[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
SMILESC/C(=C/CC/C(C)=C\COCc1ccccc1)CBr
InChIInChI=1S/C17H23BrO/c1-15(7-6-8-16(2)13-18)11-12-19-14-17-9-4-3-5-10-17/h3-5,8-11H,6-7,12-14H2,1-2H3/b15-11-,16-8-
InChIKeyHKUKWYHQVZRGLH-QFKDEPCWSA-N
MW323.27 g/mol
LogP5.27
Rot. Bonds8

About [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene

[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene (PubChem CID 102293653) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene.

Molecular Properties

Compound Name[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
PubChem CID102293653
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
SMILESC/C(=C/CC/C(C)=C\COCc1ccccc1)CBr
InChIInChI=1S/C17H23BrO/c1-15(7-6-8-16(2)13-18)11-12-19-14-17-9-4-3-5-10-17/h3-5,8-11H,6-7,12-14H2,1-2H3/b15-11-,16-8-
InChIKeyHKUKWYHQVZRGLH-QFKDEPCWSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
8-ethyl-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 91227290
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
CID 10531991
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 14603983

Frequently Asked Questions

What is the IUPAC name of [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene?
The IUPAC name of [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene (CID 102293653) is [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene.
What is the SMILES notation for [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene?
The canonical SMILES for [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene is C/C(=C/CC/C(C)=C\COCc1ccccc1)CBr.
What is the InChIKey of [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene?
The InChIKey is HKUKWYHQVZRGLH-QFKDEPCWSA-N. The full InChI is InChI=1S/C17H23BrO/c1-15(7-6-8-16(2)13-18)11-12-19-14-17-9-4-3-5-10-17/h3-5,8-11H,6-7,12-14H2,1-2H3/b15-11-,16-8-.
What are the key properties of [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene?
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene has a molecular weight of 323.27 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene is sourced from PubChem (CID 102293653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).