ethyl 2-benzyl-2-(3-bromopropyl)hexanoate

C18H27BrO2 — CID 134916806

IUPACethyl 2-benzyl-2-(3-bromopropyl)hexanoate
SMILESCCCCC(CCCBr)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H27BrO2/c1-3-5-12-18(13-9-14-19,17(20)21-4-2)15-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3
InChIKeyHUMBACMMVITGLQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.14
Rot. Bonds10

About ethyl 2-benzyl-2-(3-bromopropyl)hexanoate

ethyl 2-benzyl-2-(3-bromopropyl)hexanoate (PubChem CID 134916806) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(3-bromopropyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(3-bromopropyl)hexanoate
PubChem CID134916806
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Nameethyl 2-benzyl-2-(3-bromopropyl)hexanoate
SMILESCCCCC(CCCBr)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H27BrO2/c1-3-5-12-18(13-9-14-19,17(20)21-4-2)15-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3
InChIKeyHUMBACMMVITGLQ-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(3-bromopropyl)hexanoate?
The IUPAC name of ethyl 2-benzyl-2-(3-bromopropyl)hexanoate (CID 134916806) is ethyl 2-benzyl-2-(3-bromopropyl)hexanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(3-bromopropyl)hexanoate?
The canonical SMILES for ethyl 2-benzyl-2-(3-bromopropyl)hexanoate is CCCCC(CCCBr)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-2-(3-bromopropyl)hexanoate?
The InChIKey is HUMBACMMVITGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-3-5-12-18(13-9-14-19,17(20)21-4-2)15-16-10-7-6-8-11-16/h6-8,10-11H,3-5,9,12-15H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-(3-bromopropyl)hexanoate?
ethyl 2-benzyl-2-(3-bromopropyl)hexanoate has a molecular weight of 355.32 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(3-bromopropyl)hexanoate is sourced from PubChem (CID 134916806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).