2-bromohexanoic acid;ethane

C8H17BrO2 — CID 88646283

IUPAC2-bromohexanoic acid;ethane
SMILESCC.CCCCC(Br)C(=O)O
InChIInChI=1S/C6H11BrO2.C2H6/c1-2-3-4-5(7)6(8)9;1-2/h5H,2-4H2,1H3,(H,8,9);1-2H3
InChIKeyKNXSRXAHAQMXBB-UHFFFAOYSA-N
MW225.13 g/mol
LogP3.05
Rot. Bonds4

About 2-bromohexanoic acid;ethane

2-bromohexanoic acid;ethane (PubChem CID 88646283) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 2-bromohexanoic acid;ethane.

Molecular Properties

Compound Name2-bromohexanoic acid;ethane
PubChem CID88646283
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Name2-bromohexanoic acid;ethane
SMILESCC.CCCCC(Br)C(=O)O
InChIInChI=1S/C6H11BrO2.C2H6/c1-2-3-4-5(7)6(8)9;1-2/h5H,2-4H2,1H3,(H,8,9);1-2H3
InChIKeyKNXSRXAHAQMXBB-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-bromoundecanoic acid
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CID 87909572
(2R)-2-bromo-9,10-ditritiohexadecanoic acid
CID 165357798
6,8-dibromotridecan-7-one
CID 87601388
ethane;2-hydroxyhexanoic acid
CID 20976061
(2R)-2-chlorohexanoic acid
CID 12732681
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-bromo-N-(2-methylpropyl)hexanamide
CID 110839076
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
CID 87702087
CID 87702087
(2R)-2-hydroxyhexanoic acid
CID 6995511

Frequently Asked Questions

What is the IUPAC name of 2-bromohexanoic acid;ethane?
The IUPAC name of 2-bromohexanoic acid;ethane (CID 88646283) is 2-bromohexanoic acid;ethane.
What is the SMILES notation for 2-bromohexanoic acid;ethane?
The canonical SMILES for 2-bromohexanoic acid;ethane is CC.CCCCC(Br)C(=O)O.
What is the InChIKey of 2-bromohexanoic acid;ethane?
The InChIKey is KNXSRXAHAQMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C2H6/c1-2-3-4-5(7)6(8)9;1-2/h5H,2-4H2,1H3,(H,8,9);1-2H3.
What are the key properties of 2-bromohexanoic acid;ethane?
2-bromohexanoic acid;ethane has a molecular weight of 225.13 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromohexanoic acid;ethane is sourced from PubChem (CID 88646283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).