[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate

C12H17BrO2 — CID 171118009

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)CBr)CC1
InChIInChI=1S/C12H17BrO2/c1-9(2)11-5-3-10(4-6-11)8-15-12(14)7-13/h3,11H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyBDUYOIHLYHFRLG-LLVKDONJSA-N
MW273.17 g/mol
LogP3.23
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate (PubChem CID 171118009) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate
PubChem CID171118009
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)CBr)CC1
InChIInChI=1S/C12H17BrO2/c1-9(2)11-5-3-10(4-6-11)8-15-12(14)7-13/h3,11H,1,4-8H2,2H3/t11-/m1/s1
InChIKeyBDUYOIHLYHFRLG-LLVKDONJSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.23
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'}

Analyze [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Perillyl acetate
CID 61780
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Perillyl butyrate
CID 10398645
beta-Isocyclolavandulyl acetate
CID 91750007
beta-Isocyclolavandulyl propionate
CID 91750010
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 5325829
1,8(10)-p-Menthadien-9-yl propanoate
CID 91748405
1,8(10)-p-Menthadien-9-yl 2-methylbutanoate
CID 91753255
1,8(10)-p-Menthadien-9-yl 3-methylbutanoate
CID 91753256
[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
CID 14942843
[4-(Propan-2-yl)cyclohexen-1-yl]methyl acetate
CID 129831933
(4-(1-Methylvinyl)-1-cyclohexen-1-yl)methyl isovalerate
CID 216438

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate (CID 171118009) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate is C=C(C)[C@@H]1CC=C(COC(=O)CBr)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate?
The InChIKey is BDUYOIHLYHFRLG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-9(2)11-5-3-10(4-6-11)8-15-12(14)7-13/h3,11H,1,4-8H2,2H3/t11-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate has a molecular weight of 273.17 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-bromoacetate is sourced from PubChem (CID 171118009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).