[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate

C17H19BrO2 — CID 11244561

IUPAC[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate
SMILESCC1=CC=CC(C)(C)[C@@H]1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO2/c1-12-5-4-10-17(2,3)15(12)11-20-16(19)13-6-8-14(18)9-7-13/h4-10,15H,11H2,1-3H3/t15-/m1/s1
InChIKeyUPALMHLZHXKLPI-OAHLLOKOSA-N
MW335.24 g/mol
LogP4.76
Rot. Bonds3

About [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate

[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate (PubChem CID 11244561) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate
PubChem CID11244561
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate
SMILESCC1=CC=CC(C)(C)[C@@H]1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO2/c1-12-5-4-10-17(2,3)15(12)11-20-16(19)13-6-8-14(18)9-7-13/h4-10,15H,11H2,1-3H3/t15-/m1/s1
InChIKeyUPALMHLZHXKLPI-OAHLLOKOSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate?
The IUPAC name of [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate (CID 11244561) is [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate is CC1=CC=CC(C)(C)[C@@H]1COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate?
The InChIKey is UPALMHLZHXKLPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-12-5-4-10-17(2,3)15(12)11-20-16(19)13-6-8-14(18)9-7-13/h4-10,15H,11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate?
[(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate has a molecular weight of 335.24 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 11244561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).