[bromo(cyclohexen-1-yl)methyl] acetate

C9H13BrO2 — CID 10399070

IUPAC[bromo(cyclohexen-1-yl)methyl] acetate
SMILESCC(=O)OC(Br)C1=CCCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3
InChIKeyPTSQGUXVUVYTFU-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds2

About [bromo(cyclohexen-1-yl)methyl] acetate

[bromo(cyclohexen-1-yl)methyl] acetate (PubChem CID 10399070) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is [bromo(cyclohexen-1-yl)methyl] acetate.

Molecular Properties

Compound Name[bromo(cyclohexen-1-yl)methyl] acetate
PubChem CID10399070
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name[bromo(cyclohexen-1-yl)methyl] acetate
SMILESCC(=O)OC(Br)C1=CCCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3
InChIKeyPTSQGUXVUVYTFU-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
1-cyclohexenylmethyl Acetate
CID 10063295
8-Bromogeranylacetate
CID 11044000
(2-Bromocyclohexen-1-yl)methyl acetate
CID 10966397
Ethyl 6-bromocyclohexene-1-carboxylate
CID 11053526
Methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate
CID 11333257
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
CID 15529461
(s)-[4-(Prop-1-en-2-yl)cyclohex-1-en-1yl]methyl 2-bromoacetate
CID 171118009
[(1R)-3-methylcyclohex-2-en-1-yl] acetate
CID 5325692
Acetic acid, 10-bromo-3,7-dimethyl-deca-2,6-dienyl ester
CID 5368967
(4-Propan-2-ylidenecyclohexen-1-yl)methyl acetate
CID 11095509
[(1S)-3-methylcyclohex-2-en-1-yl] acetate
CID 11984416

Frequently Asked Questions

What is the IUPAC name of [bromo(cyclohexen-1-yl)methyl] acetate?
The IUPAC name of [bromo(cyclohexen-1-yl)methyl] acetate (CID 10399070) is [bromo(cyclohexen-1-yl)methyl] acetate.
What is the SMILES notation for [bromo(cyclohexen-1-yl)methyl] acetate?
The canonical SMILES for [bromo(cyclohexen-1-yl)methyl] acetate is CC(=O)OC(Br)C1=CCCCC1.
What is the InChIKey of [bromo(cyclohexen-1-yl)methyl] acetate?
The InChIKey is PTSQGUXVUVYTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-7(11)12-9(10)8-5-3-2-4-6-8/h5,9H,2-4,6H2,1H3.
What are the key properties of [bromo(cyclohexen-1-yl)methyl] acetate?
[bromo(cyclohexen-1-yl)methyl] acetate has a molecular weight of 233.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(cyclohexen-1-yl)methyl] acetate is sourced from PubChem (CID 10399070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).