ethyl 2-(4-bromocyclohexyl)acetate

C10H17BrO2 — CID 54545940

IUPACethyl 2-(4-bromocyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(Br)CC1
InChIInChI=1S/C10H17BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3
InChIKeyZGNIGSSTCLGACV-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-(4-bromocyclohexyl)acetate

ethyl 2-(4-bromocyclohexyl)acetate (PubChem CID 54545940) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is ethyl 2-(4-bromocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromocyclohexyl)acetate
PubChem CID54545940
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nameethyl 2-(4-bromocyclohexyl)acetate
SMILESCCOC(=O)CC1CCC(Br)CC1
InChIInChI=1S/C10H17BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3
InChIKeyZGNIGSSTCLGACV-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-bromocyclohexyl)acetate 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

ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
CID 59130933
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
carboxy-[4-(2-ethoxy-2-oxoethyl)cyclohexyl]azanide;rubidium(1+)
CID 145109269
ethyl 2-[4-[methyl(propanoyl)amino]cyclohexyl]acetate
CID 121438943
ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
CID 125472006
ethyl 2-[4-(cyclopropanecarbonylamino)cyclohexyl]acetate
CID 121439164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromocyclohexyl)acetate?
The IUPAC name of ethyl 2-(4-bromocyclohexyl)acetate (CID 54545940) is ethyl 2-(4-bromocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4-bromocyclohexyl)acetate is CCOC(=O)CC1CCC(Br)CC1.
What is the InChIKey of ethyl 2-(4-bromocyclohexyl)acetate?
The InChIKey is ZGNIGSSTCLGACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-(4-bromocyclohexyl)acetate?
ethyl 2-(4-bromocyclohexyl)acetate has a molecular weight of 249.15 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromocyclohexyl)acetate is sourced from PubChem (CID 54545940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).