methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C21H29BrO2 — CID 15108264

IUPACmethyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(Br)CCC1(C)C
InChIInChI=1S/C21H29BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeyGFHYFTKVQYDVHT-XPSLGPGOSA-N
MW393.37 g/mol
LogP6.06
Rot. Bonds5

About methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 15108264) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID15108264
Molecular FormulaC21H29BrO2
Molecular Weight393.37 g/mol
Exact Mass392.14
IUPAC Namemethyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(Br)CCC1(C)C
InChIInChI=1S/C21H29BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
InChIKeyGFHYFTKVQYDVHT-XPSLGPGOSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 15108264) is methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(Br)CCC1(C)C.
What is the InChIKey of methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is GFHYFTKVQYDVHT-XPSLGPGOSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+.
What are the key properties of methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 393.37 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 15108264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).