2-bromoethyl hexanoate

C8H15BrO2 — CID 22688

IUPAC2-bromoethyl hexanoate
SMILESCCCCCC(=O)OCCBr
InChIInChI=1S/C8H15BrO2/c1-2-3-4-5-8(10)11-7-6-9/h2-7H2,1H3
InChIKeyAHELICBDMBDYSN-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.50
Rot. Bonds6

About 2-bromoethyl hexanoate

2-bromoethyl hexanoate (PubChem CID 22688) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 2-bromoethyl hexanoate.

Molecular Properties

Compound Name2-bromoethyl hexanoate
PubChem CID22688
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name2-bromoethyl hexanoate
SMILESCCCCCC(=O)OCCBr
InChIInChI=1S/C8H15BrO2/c1-2-3-4-5-8(10)11-7-6-9/h2-7H2,1H3
InChIKeyAHELICBDMBDYSN-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.50
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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Related Compounds

nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentyl hexanoate
CID 10886
2-henicosanoyloxyethyl henicosanoate
CID 54483902
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
butyl dodecanoate;stannane
CID 173127459
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl hexanoate?
The IUPAC name of 2-bromoethyl hexanoate (CID 22688) is 2-bromoethyl hexanoate.
What is the SMILES notation for 2-bromoethyl hexanoate?
The canonical SMILES for 2-bromoethyl hexanoate is CCCCCC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl hexanoate?
The InChIKey is AHELICBDMBDYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-2-3-4-5-8(10)11-7-6-9/h2-7H2,1H3.
What are the key properties of 2-bromoethyl hexanoate?
2-bromoethyl hexanoate has a molecular weight of 223.11 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl hexanoate is sourced from PubChem (CID 22688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).