3-cyclooctylpropyl 4-bromobenzoate

C18H25BrO2 — CID 123141211

IUPAC3-cyclooctylpropyl 4-bromobenzoate
SMILESO=C(OCCCC1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrO2/c19-17-12-10-16(11-13-17)18(20)21-14-6-9-15-7-4-2-1-3-5-8-15/h10-13,15H,1-9,14H2
InChIKeyBDYKFRUJKYKTSO-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.75
Rot. Bonds5

About 3-cyclooctylpropyl 4-bromobenzoate

3-cyclooctylpropyl 4-bromobenzoate (PubChem CID 123141211) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-cyclooctylpropyl 4-bromobenzoate.

Molecular Properties

Compound Name3-cyclooctylpropyl 4-bromobenzoate
PubChem CID123141211
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name3-cyclooctylpropyl 4-bromobenzoate
SMILESO=C(OCCCC1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrO2/c19-17-12-10-16(11-13-17)18(20)21-14-6-9-15-7-4-2-1-3-5-8-15/h10-13,15H,1-9,14H2
InChIKeyBDYKFRUJKYKTSO-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylethyl 4-aminobenzoate
CID 114192361
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
CID 23393558
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
4-chlorobutyl 4-bromobenzoate
CID 16743393
octadecyl 4-bromobenzoate
CID 543643
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctylpropyl 4-bromobenzoate?
The IUPAC name of 3-cyclooctylpropyl 4-bromobenzoate (CID 123141211) is 3-cyclooctylpropyl 4-bromobenzoate.
What is the SMILES notation for 3-cyclooctylpropyl 4-bromobenzoate?
The canonical SMILES for 3-cyclooctylpropyl 4-bromobenzoate is O=C(OCCCC1CCCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 3-cyclooctylpropyl 4-bromobenzoate?
The InChIKey is BDYKFRUJKYKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c19-17-12-10-16(11-13-17)18(20)21-14-6-9-15-7-4-2-1-3-5-8-15/h10-13,15H,1-9,14H2.
What are the key properties of 3-cyclooctylpropyl 4-bromobenzoate?
3-cyclooctylpropyl 4-bromobenzoate has a molecular weight of 353.30 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctylpropyl 4-bromobenzoate is sourced from PubChem (CID 123141211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).