7-bromoheptyl 4-decoxybenzoate

C24H39BrO3 — CID 176548793

IUPAC7-bromoheptyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCCCCCCBr)cc1
InChIInChI=1S/C24H39BrO3/c1-2-3-4-5-6-7-10-13-20-27-23-17-15-22(16-18-23)24(26)28-21-14-11-8-9-12-19-25/h15-18H,2-14,19-21H2,1H3
InChIKeyOLGLXHOQKHYZCB-UHFFFAOYSA-N
MW455.48 g/mol
LogP7.71
Rot. Bonds18

About 7-bromoheptyl 4-decoxybenzoate

7-bromoheptyl 4-decoxybenzoate (PubChem CID 176548793) has the molecular formula C24H39BrO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 7-bromoheptyl 4-decoxybenzoate.

Molecular Properties

Compound Name7-bromoheptyl 4-decoxybenzoate
PubChem CID176548793
Molecular FormulaC24H39BrO3
Molecular Weight455.48 g/mol
Exact Mass454.21
IUPAC Name7-bromoheptyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCCCCCCBr)cc1
InChIInChI=1S/C24H39BrO3/c1-2-3-4-5-6-7-10-13-20-27-23-17-15-22(16-18-23)24(26)28-21-14-11-8-9-12-19-25/h15-18H,2-14,19-21H2,1H3
InChIKeyOLGLXHOQKHYZCB-UHFFFAOYSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
propyl 4-butoxybenzoate
CID 43389566
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
5-bromopentyl 4-methoxybenzoate
CID 164687331
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of 7-bromoheptyl 4-decoxybenzoate?
The IUPAC name of 7-bromoheptyl 4-decoxybenzoate (CID 176548793) is 7-bromoheptyl 4-decoxybenzoate.
What is the SMILES notation for 7-bromoheptyl 4-decoxybenzoate?
The canonical SMILES for 7-bromoheptyl 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCCCCCCCBr)cc1.
What is the InChIKey of 7-bromoheptyl 4-decoxybenzoate?
The InChIKey is OLGLXHOQKHYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrO3/c1-2-3-4-5-6-7-10-13-20-27-23-17-15-22(16-18-23)24(26)28-21-14-11-8-9-12-19-25/h15-18H,2-14,19-21H2,1H3.
What are the key properties of 7-bromoheptyl 4-decoxybenzoate?
7-bromoheptyl 4-decoxybenzoate has a molecular weight of 455.48 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoheptyl 4-decoxybenzoate is sourced from PubChem (CID 176548793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).