[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate

C17H25BrO2 — CID 6439580

IUPAC[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate
SMILESCC1=C(/C=C/C(C)=C/COC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C17H25BrO2/c1-13(9-11-20-16(19)12-18)7-8-15-14(2)6-5-10-17(15,3)4/h7-9H,5-6,10-12H2,1-4H3/b8-7+,13-9+
InChIKeyALKXAVUXOREVOR-NJHPPEEMSA-N
MW341.29 g/mol
LogP4.95
Rot. Bonds5

About [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate

[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate (PubChem CID 6439580) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate.

Molecular Properties

Compound Name[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate
PubChem CID6439580
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate
SMILESCC1=C(/C=C/C(C)=C/COC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C17H25BrO2/c1-13(9-11-20-16(19)12-18)7-8-15-14(2)6-5-10-17(15,3)4/h7-9H,5-6,10-12H2,1-4H3/b8-7+,13-9+
InChIKeyALKXAVUXOREVOR-NJHPPEEMSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.95
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 [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate?
The IUPAC name of [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate (CID 6439580) is [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate.
What is the SMILES notation for [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate?
The canonical SMILES for [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate is CC1=C(/C=C/C(C)=C/COC(=O)CBr)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate?
The InChIKey is ALKXAVUXOREVOR-NJHPPEEMSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-13(9-11-20-16(19)12-18)7-8-15-14(2)6-5-10-17(15,3)4/h7-9H,5-6,10-12H2,1-4H3/b8-7+,13-9+.
What are the key properties of [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate?
[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate has a molecular weight of 341.29 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] 2-bromoacetate is sourced from PubChem (CID 6439580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).