[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate

C18H25BrO3 — CID 91372695

IUPAC[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate
SMILESCC(=O)OC1(Oc2cccc(Br)c2)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C18H25BrO3/c1-13(20)21-18(22-15-8-6-7-14(19)9-15)11-16(2,3)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3
InChIKeyDADRKNFEFXRNFG-UHFFFAOYSA-N
MW369.30 g/mol
LogP5.32
Rot. Bonds3

About [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate

[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate (PubChem CID 91372695) has the molecular formula C18H25BrO3 and a molecular weight of 369.30 g/mol. Its IUPAC name is [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate.

Molecular Properties

Compound Name[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate
PubChem CID91372695
Molecular FormulaC18H25BrO3
Molecular Weight369.30 g/mol
Exact Mass368.10
IUPAC Name[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate
SMILESCC(=O)OC1(Oc2cccc(Br)c2)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C18H25BrO3/c1-13(20)21-18(22-15-8-6-7-14(19)9-15)11-16(2,3)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3
InChIKeyDADRKNFEFXRNFG-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromophenoxy)cyclopentyl] acetate
CID 91405050
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
1-(3-bromophenoxy)cyclopentane-1-carboxamide
CID 82134789
1-(3-bromophenyl)-3,3-dimethylcyclobutane-1-carboxamide
CID 166079994
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167714190
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565
1-(3-bromophenoxy)-3-chloropropan-2-one
CID 39363612
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
(3-bromophenyl) dimethyl phosphate
CID 526167
(3-bromophenoxy)-methylphosphinic acid
CID 174796798

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate?
The IUPAC name of [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate (CID 91372695) is [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate.
What is the SMILES notation for [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate?
The canonical SMILES for [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate is CC(=O)OC1(Oc2cccc(Br)c2)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate?
The InChIKey is DADRKNFEFXRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO3/c1-13(20)21-18(22-15-8-6-7-14(19)9-15)11-16(2,3)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3.
What are the key properties of [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate?
[1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate has a molecular weight of 369.30 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenoxy)-3,3,5,5-tetramethylcyclohexyl] acetate is sourced from PubChem (CID 91372695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).