ethyl 2-(2-bromoethyl)hexanoate

C10H19BrO2 — CID 19911410

IUPACethyl 2-(2-bromoethyl)hexanoate
SMILESCCCCC(CCBr)C(=O)OCC
InChIInChI=1S/C10H19BrO2/c1-3-5-6-9(7-8-11)10(12)13-4-2/h9H,3-8H2,1-2H3
InChIKeyWOOMPULBQRWRFC-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.14
Rot. Bonds7

About ethyl 2-(2-bromoethyl)hexanoate

ethyl 2-(2-bromoethyl)hexanoate (PubChem CID 19911410) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is ethyl 2-(2-bromoethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethyl)hexanoate
PubChem CID19911410
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Nameethyl 2-(2-bromoethyl)hexanoate
SMILESCCCCC(CCBr)C(=O)OCC
InChIInChI=1S/C10H19BrO2/c1-3-5-6-9(7-8-11)10(12)13-4-2/h9H,3-8H2,1-2H3
InChIKeyWOOMPULBQRWRFC-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
butyl 2-butylhexanoate;stannane
CID 172996715
ethyl 2-(trimethylsilylmethyl)hexanoate
CID 10014095
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
5-bromopentyl 2-octyldecanoate
CID 172946114
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
tetradecyl 2-butylhexanoate
CID 91318887
ethyl 2-ethyldocosanoate
CID 175304380
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethyl)hexanoate?
The IUPAC name of ethyl 2-(2-bromoethyl)hexanoate (CID 19911410) is ethyl 2-(2-bromoethyl)hexanoate.
What is the SMILES notation for ethyl 2-(2-bromoethyl)hexanoate?
The canonical SMILES for ethyl 2-(2-bromoethyl)hexanoate is CCCCC(CCBr)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromoethyl)hexanoate?
The InChIKey is WOOMPULBQRWRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-3-5-6-9(7-8-11)10(12)13-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-bromoethyl)hexanoate?
ethyl 2-(2-bromoethyl)hexanoate has a molecular weight of 251.16 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoethyl)hexanoate is sourced from PubChem (CID 19911410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).