ethyl 2-benzyl-6-bromo-2-butylhexanoate

C19H29BrO2 — CID 134916662

IUPACethyl 2-benzyl-6-bromo-2-butylhexanoate
SMILESCCCCC(CCCCBr)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29BrO2/c1-3-5-13-19(14-9-10-15-20,18(21)22-4-2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3
InChIKeyVXWULKAJXZZLFZ-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.53
Rot. Bonds11

About ethyl 2-benzyl-6-bromo-2-butylhexanoate

ethyl 2-benzyl-6-bromo-2-butylhexanoate (PubChem CID 134916662) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl 2-benzyl-6-bromo-2-butylhexanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-6-bromo-2-butylhexanoate
PubChem CID134916662
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Nameethyl 2-benzyl-6-bromo-2-butylhexanoate
SMILESCCCCC(CCCCBr)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29BrO2/c1-3-5-13-19(14-9-10-15-20,18(21)22-4-2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3
InChIKeyVXWULKAJXZZLFZ-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6-bromo-2-butylhexanoate?
The IUPAC name of ethyl 2-benzyl-6-bromo-2-butylhexanoate (CID 134916662) is ethyl 2-benzyl-6-bromo-2-butylhexanoate.
What is the SMILES notation for ethyl 2-benzyl-6-bromo-2-butylhexanoate?
The canonical SMILES for ethyl 2-benzyl-6-bromo-2-butylhexanoate is CCCCC(CCCCBr)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-6-bromo-2-butylhexanoate?
The InChIKey is VXWULKAJXZZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO2/c1-3-5-13-19(14-9-10-15-20,18(21)22-4-2)16-17-11-7-6-8-12-17/h6-8,11-12H,3-5,9-10,13-16H2,1-2H3.
What are the key properties of ethyl 2-benzyl-6-bromo-2-butylhexanoate?
ethyl 2-benzyl-6-bromo-2-butylhexanoate has a molecular weight of 369.34 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6-bromo-2-butylhexanoate is sourced from PubChem (CID 134916662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).