[2-(1-bromocyclohexyl)oxyphenyl] acetate

C14H17BrO3 — CID 13047619

IUPAC[2-(1-bromocyclohexyl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccccc1OC1(Br)CCCCC1
InChIInChI=1S/C14H17BrO3/c1-11(16)17-12-7-3-4-8-13(12)18-14(15)9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGVTVGLIEPNZSEC-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.05
Rot. Bonds3

About [2-(1-bromocyclohexyl)oxyphenyl] acetate

[2-(1-bromocyclohexyl)oxyphenyl] acetate (PubChem CID 13047619) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [2-(1-bromocyclohexyl)oxyphenyl] acetate.

Molecular Properties

Compound Name[2-(1-bromocyclohexyl)oxyphenyl] acetate
PubChem CID13047619
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[2-(1-bromocyclohexyl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccccc1OC1(Br)CCCCC1
InChIInChI=1S/C14H17BrO3/c1-11(16)17-12-7-3-4-8-13(12)18-14(15)9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGVTVGLIEPNZSEC-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;(2-fluorophenyl) acetate
CID 158232558
triphenylen-1-yl acetate
CID 87276472
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(2-cyclobutylphenyl) acetate
CID 176943294
(2-cyclohexylsulfanylphenyl) acetate
CID 10514848
dibenzofuran-1-yl acetate
CID 14227245
1-(2-methoxyphenoxy)cyclopentane-1-carboxylic acid
CID 82129517
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
[2-(1,2-dimethylcyclopent-2-en-1-yl)phenyl] acetate
CID 599748
(2-oxochromen-5-yl) acetate
CID 12853206
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045

Frequently Asked Questions

What is the IUPAC name of [2-(1-bromocyclohexyl)oxyphenyl] acetate?
The IUPAC name of [2-(1-bromocyclohexyl)oxyphenyl] acetate (CID 13047619) is [2-(1-bromocyclohexyl)oxyphenyl] acetate.
What is the SMILES notation for [2-(1-bromocyclohexyl)oxyphenyl] acetate?
The canonical SMILES for [2-(1-bromocyclohexyl)oxyphenyl] acetate is CC(=O)Oc1ccccc1OC1(Br)CCCCC1.
What is the InChIKey of [2-(1-bromocyclohexyl)oxyphenyl] acetate?
The InChIKey is GVTVGLIEPNZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-11(16)17-12-7-3-4-8-13(12)18-14(15)9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of [2-(1-bromocyclohexyl)oxyphenyl] acetate?
[2-(1-bromocyclohexyl)oxyphenyl] acetate has a molecular weight of 313.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-bromocyclohexyl)oxyphenyl] acetate is sourced from PubChem (CID 13047619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).