1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol

C46H66Br2Cl2O5 — CID 160837293

IUPAC1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol
SMILESC#CC(O)C(=C)C.C=C(C)C(O)C#CC(O)C(=C)C.C=C(C)C(O)C=CC(O)C(=C)C.CC(=CC=CC=C(C)CBr)CBr.CC(=CC=CC=C(C)CCl)CCl
InChIInChI=1S/C10H14Br2.C10H14Cl2.C10H16O2.C10H14O2.C6H8O/c2*1-9(7-11)5-3-4-6-10(2)8-12;2*1-7(2)9(11)5-6-10(12)8(3)4;1-4-6(7)5(2)3/h2*3-6H,7-8H2,1-2H3;5-6,9-12H,1,3H2,2,4H3;9-12H,1,3H2,2,4H3;1,6-7H,2H2,3H3
InChIKeySHOLWJNHTAIUHL-UHFFFAOYSA-N
MW929.74 g/mol
LogP10.97
Rot. Bonds15

About 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol

1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol (PubChem CID 160837293) has the molecular formula C46H66Br2Cl2O5 and a molecular weight of 929.74 g/mol. Its IUPAC name is 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol
PubChem CID160837293
Molecular FormulaC46H66Br2Cl2O5
Molecular Weight929.74 g/mol
Exact Mass926.27
IUPAC Name1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol
SMILESC#CC(O)C(=C)C.C=C(C)C(O)C#CC(O)C(=C)C.C=C(C)C(O)C=CC(O)C(=C)C.CC(=CC=CC=C(C)CBr)CBr.CC(=CC=CC=C(C)CCl)CCl
InChIInChI=1S/C10H14Br2.C10H14Cl2.C10H16O2.C10H14O2.C6H8O/c2*1-9(7-11)5-3-4-6-10(2)8-12;2*1-7(2)9(11)5-6-10(12)8(3)4;1-4-6(7)5(2)3/h2*3-6H,7-8H2,1-2H3;5-6,9-12H,1,3H2,2,4H3;9-12H,1,3H2,2,4H3;1,6-7H,2H2,3H3
InChIKeySHOLWJNHTAIUHL-UHFFFAOYSA-N
XLogP10.97
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.74
LogP ≤ 510.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol with MolForge

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Related Compounds

(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
(3R)-2-methylpenta-1,4-dien-3-ol
CID 102163423
4-methylocta-4,7-dien-1-yn-3-ol
CID 54267894
1-bromo-2,5-dimethylhexa-2,4-diene
CID 54073792
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol
CID 71387659
4-methylhex-4-en-1-yn-3-ol
CID 54537632
(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne
CID 19748542
(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene
CID 10878980
(3E,5E)-7-chloro-3-fluoro-6-methylhepta-1,3,5-triene
CID 126711128
2-hydroxy-3-methylbut-3-enal
CID 79178156
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
(3Z,5Z)-6,8-dimethylnona-1,3,5-triene;ethane
CID 145049129

Frequently Asked Questions

What is the IUPAC name of 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol?
The IUPAC name of 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol (CID 160837293) is 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol.
What is the SMILES notation for 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol?
The canonical SMILES for 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol is C#CC(O)C(=C)C.C=C(C)C(O)C#CC(O)C(=C)C.C=C(C)C(O)C=CC(O)C(=C)C.CC(=CC=CC=C(C)CBr)CBr.CC(=CC=CC=C(C)CCl)CCl.
What is the InChIKey of 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol?
The InChIKey is SHOLWJNHTAIUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2.C10H14Cl2.C10H16O2.C10H14O2.C6H8O/c2*1-9(7-11)5-3-4-6-10(2)8-12;2*1-7(2)9(11)5-6-10(12)8(3)4;1-4-6(7)5(2)3/h2*3-6H,7-8H2,1-2H3;5-6,9-12H,1,3H2,2,4H3;9-12H,1,3H2,2,4H3;1,6-7H,2H2,3H3.
What are the key properties of 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol?
1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol has a molecular weight of 929.74 g/mol, XLogP of 10.97, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-2,7-dimethylocta-2,4,6-triene;1,8-dichloro-2,7-dimethylocta-2,4,6-triene;2,7-dimethylocta-1,7-dien-4-yne-3,6-diol;2,7-dimethylocta-1,4,7-triene-3,6-diol;2-methylpent-1-en-4-yn-3-ol is sourced from PubChem (CID 160837293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).