2-ethylhexyl 4-(2-bromoethoxy)benzoate

C17H25BrO3 — CID 139473811

IUPAC2-ethylhexyl 4-(2-bromoethoxy)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C17H25BrO3/c1-3-5-6-14(4-2)13-21-17(19)15-7-9-16(10-8-15)20-12-11-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyPZMCOHVKRYTKAM-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.83
Rot. Bonds10

About 2-ethylhexyl 4-(2-bromoethoxy)benzoate

2-ethylhexyl 4-(2-bromoethoxy)benzoate (PubChem CID 139473811) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-ethylhexyl 4-(2-bromoethoxy)benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-(2-bromoethoxy)benzoate
PubChem CID139473811
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name2-ethylhexyl 4-(2-bromoethoxy)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C17H25BrO3/c1-3-5-6-14(4-2)13-21-17(19)15-7-9-16(10-8-15)20-12-11-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyPZMCOHVKRYTKAM-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101102286
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 4-nitrobenzoate
CID 591313
7-bromoheptyl 4-decoxybenzoate
CID 176548793

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-(2-bromoethoxy)benzoate?
The IUPAC name of 2-ethylhexyl 4-(2-bromoethoxy)benzoate (CID 139473811) is 2-ethylhexyl 4-(2-bromoethoxy)benzoate.
What is the SMILES notation for 2-ethylhexyl 4-(2-bromoethoxy)benzoate?
The canonical SMILES for 2-ethylhexyl 4-(2-bromoethoxy)benzoate is CCCCC(CC)COC(=O)c1ccc(OCCBr)cc1.
What is the InChIKey of 2-ethylhexyl 4-(2-bromoethoxy)benzoate?
The InChIKey is PZMCOHVKRYTKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-3-5-6-14(4-2)13-21-17(19)15-7-9-16(10-8-15)20-12-11-18/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-(2-bromoethoxy)benzoate?
2-ethylhexyl 4-(2-bromoethoxy)benzoate has a molecular weight of 357.29 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-(2-bromoethoxy)benzoate is sourced from PubChem (CID 139473811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).