[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate

C15H23BrO2 — CID 6439579

IUPAC[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate
SMILESCC1=C(/C=C/C(C)OC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C15H23BrO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeySCDBNWDJDBZRDB-BQYQJAHWSA-N
MW315.25 g/mol
LogP4.40
Rot. Bonds4

About [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate

[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate (PubChem CID 6439579) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate
PubChem CID6439579
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate
SMILESCC1=C(/C=C/C(C)OC(=O)CBr)C(C)(C)CCC1
InChIInChI=1S/C15H23BrO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeySCDBNWDJDBZRDB-BQYQJAHWSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate?
The IUPAC name of [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate (CID 6439579) is [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate.
What is the SMILES notation for [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate?
The canonical SMILES for [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate is CC1=C(/C=C/C(C)OC(=O)CBr)C(C)(C)CCC1.
What is the InChIKey of [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate?
The InChIKey is SCDBNWDJDBZRDB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate?
[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate has a molecular weight of 315.25 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] 2-bromoacetate is sourced from PubChem (CID 6439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).