bromozinc(1+);cyclohexen-1-ylmethyl acetate

C9H13BrO2Zn — CID 10063294

IUPACbromozinc(1+);cyclohexen-1-ylmethyl acetate
SMILESCC(=O)O[CH-]C1=CCCCC1.[Zn+]Br
InChIInChI=1S/C9H13O2.BrH.Zn/c1-8(10)11-7-9-5-3-2-4-6-9;;/h5,7H,2-4,6H2,1H3;1H;/q-1;;+2/p-1
InChIKeyPVNMAYWCLBZBKB-UHFFFAOYSA-M
MW298.49 g/mol
LogP3.05
Rot. Bonds2

About bromozinc(1+);cyclohexen-1-ylmethyl acetate

bromozinc(1+);cyclohexen-1-ylmethyl acetate (PubChem CID 10063294) has the molecular formula C9H13BrO2Zn and a molecular weight of 298.49 g/mol. Its IUPAC name is bromozinc(1+);cyclohexen-1-ylmethyl acetate.

Molecular Properties

Compound Namebromozinc(1+);cyclohexen-1-ylmethyl acetate
PubChem CID10063294
Molecular FormulaC9H13BrO2Zn
Molecular Weight298.49 g/mol
Exact Mass295.94
IUPAC Namebromozinc(1+);cyclohexen-1-ylmethyl acetate
SMILESCC(=O)O[CH-]C1=CCCCC1.[Zn+]Br
InChIInChI=1S/C9H13O2.BrH.Zn/c1-8(10)11-7-9-5-3-2-4-6-9;;/h5,7H,2-4,6H2,1H3;1H;/q-1;;+2/p-1
InChIKeyPVNMAYWCLBZBKB-UHFFFAOYSA-M
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Perillyl acetate
CID 61780
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
1-Cyclopentene-1-methanol, acetate
CID 6452882
2-Methyl-cyclohex-2-en-1-yl acetate
CID 12635158
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 5325829
2H-Pyran-2-one, 5,6-dihydro-4-(2,3-dimethyl-2-buten-1-yl)-
CID 535261
[(1S)-2-methylcyclohex-2-en-1-yl] acetate
CID 5325693
1-cyclohexenylmethyl Acetate
CID 10063295
Cyclohexenylmethyl acrylate
CID 10866703
1-(Cyclopenten-1-yl)ethyl acetate
CID 12815447
[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate
CID 60113330

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);cyclohexen-1-ylmethyl acetate?
The IUPAC name of bromozinc(1+);cyclohexen-1-ylmethyl acetate (CID 10063294) is bromozinc(1+);cyclohexen-1-ylmethyl acetate.
What is the SMILES notation for bromozinc(1+);cyclohexen-1-ylmethyl acetate?
The canonical SMILES for bromozinc(1+);cyclohexen-1-ylmethyl acetate is CC(=O)O[CH-]C1=CCCCC1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);cyclohexen-1-ylmethyl acetate?
The InChIKey is PVNMAYWCLBZBKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13O2.BrH.Zn/c1-8(10)11-7-9-5-3-2-4-6-9;;/h5,7H,2-4,6H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);cyclohexen-1-ylmethyl acetate?
bromozinc(1+);cyclohexen-1-ylmethyl acetate has a molecular weight of 298.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);cyclohexen-1-ylmethyl acetate is sourced from PubChem (CID 10063294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).