methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate

C21H33BrO2 — CID 90362319

IUPACmethyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CCC1=C(C)CC[C@H](Br)C1(C)C
InChIInChI=1S/C21H33BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-12-18-17(3)11-13-19(22)21(18,4)5/h8,14,19H,7,9-13H2,1-6H3/b15-8+,16-14+/t19-/m0/s1
InChIKeyTVLUOGPFESTPOK-YSYLFGTNSA-N
MW397.40 g/mol
LogP6.51
Rot. Bonds7

About methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate

methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate (PubChem CID 90362319) has the molecular formula C21H33BrO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate
PubChem CID90362319
Molecular FormulaC21H33BrO2
Molecular Weight397.40 g/mol
Exact Mass396.17
IUPAC Namemethyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CCC1=C(C)CC[C@H](Br)C1(C)C
InChIInChI=1S/C21H33BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-12-18-17(3)11-13-19(22)21(18,4)5/h8,14,19H,7,9-13H2,1-6H3/b15-8+,16-14+/t19-/m0/s1
InChIKeyTVLUOGPFESTPOK-YSYLFGTNSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate (CID 90362319) is methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)CCC1=C(C)CC[C@H](Br)C1(C)C.
What is the InChIKey of methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate?
The InChIKey is TVLUOGPFESTPOK-YSYLFGTNSA-N. The full InChI is InChI=1S/C21H33BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-12-18-17(3)11-13-19(22)21(18,4)5/h8,14,19H,7,9-13H2,1-6H3/b15-8+,16-14+/t19-/m0/s1.
What are the key properties of methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate?
methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate has a molecular weight of 397.40 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 90362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).