2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

C28H30Br2O3 — CID 102328790

IUPAC2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(C)C)ccc1Br
InChIInChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17-
InChIKeyBYOONNMUFDGRQH-FKBBIVLOSA-N
MW574.35 g/mol
LogP8.29
Rot. Bonds12

About 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (PubChem CID 102328790) has the molecular formula C28H30Br2O3 and a molecular weight of 574.35 g/mol. Its IUPAC name is 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.

Molecular Properties

Compound Name2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
PubChem CID102328790
Molecular FormulaC28H30Br2O3
Molecular Weight574.35 g/mol
Exact Mass572.06
IUPAC Name2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(C)C)ccc1Br
InChIInChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17-
InChIKeyBYOONNMUFDGRQH-FKBBIVLOSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.35
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The IUPAC name of 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (CID 102328790) is 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.
What is the SMILES notation for 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The canonical SMILES for 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is COc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(C)C)ccc1Br.
What is the InChIKey of 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The InChIKey is BYOONNMUFDGRQH-FKBBIVLOSA-N. The full InChI is InChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17-.
What are the key properties of 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate has a molecular weight of 574.35 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is sourced from PubChem (CID 102328790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).