[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

C22H33BrO2 — CID 134887385

IUPAC[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C=C(C)\C=C\C(Br)C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H33BrO2/c1-16(13-15-25-19(4)24)9-12-21(23)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-
InChIKeyLYLDVNKFOJOCMY-MADVWYTMSA-N
MW409.41 g/mol
LogP6.53
Rot. Bonds7

About [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (PubChem CID 134887385) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
PubChem CID134887385
Molecular FormulaC22H33BrO2
Molecular Weight409.41 g/mol
Exact Mass408.17
IUPAC Name[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C=C(C)\C=C\C(Br)C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H33BrO2/c1-16(13-15-25-19(4)24)9-12-21(23)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-
InChIKeyLYLDVNKFOJOCMY-MADVWYTMSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The IUPAC name of [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (CID 134887385) is [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.
What is the SMILES notation for [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The canonical SMILES for [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is CC(=O)OC/C=C(C)\C=C\C(Br)C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The InChIKey is LYLDVNKFOJOCMY-MADVWYTMSA-N. The full InChI is InChI=1S/C22H33BrO2/c1-16(13-15-25-19(4)24)9-12-21(23)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-.
What are the key properties of [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate has a molecular weight of 409.41 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is sourced from PubChem (CID 134887385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).