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

C22H31BrO2 — CID 6439581

IUPAC[(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate
SMILESCC1=C(/C=C\C(C)=C/C=C/C(C)=C\COC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C22H31BrO2/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3/b9-6+,12-11-,17-8-,18-13-
InChIKeyOZTFYHFIAWNXSH-VWYWDUBQSA-N
MW407.39 g/mol
LogP6.46
Rot. Bonds7

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

[(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate (PubChem CID 6439581) has the molecular formula C22H31BrO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate.

Molecular Properties

Compound Name[(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate
PubChem CID6439581
Molecular FormulaC22H31BrO2
Molecular Weight407.39 g/mol
Exact Mass406.15
IUPAC Name[(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate
SMILESCC1=C(/C=C\C(C)=C/C=C/C(C)=C\COC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C22H31BrO2/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3/b9-6+,12-11-,17-8-,18-13-
InChIKeyOZTFYHFIAWNXSH-VWYWDUBQSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 56.46
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,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate?
The IUPAC name of [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate (CID 6439581) is [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate.
What is the SMILES notation for [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate?
The canonical SMILES for [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate is CC1=C(/C=C\C(C)=C/C=C/C(C)=C\COC(=O)CBr)C(C)(C)CCC1.
What is the InChIKey of [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate?
The InChIKey is OZTFYHFIAWNXSH-VWYWDUBQSA-N. The full InChI is InChI=1S/C22H31BrO2/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13H,7,10,14-16H2,1-5H3/b9-6+,12-11-,17-8-,18-13-.
What are the key properties of [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate?
[(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate has a molecular weight of 407.39 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate is sourced from PubChem (CID 6439581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).