2-(bromomethyl)butanoic acid;ethoxyethane

C9H19BrO3 — CID 87935219

IUPAC2-(bromomethyl)butanoic acid;ethoxyethane
SMILESCCC(CBr)C(=O)O.CCOCC
InChIInChI=1S/C5H9BrO2.C4H10O/c1-2-4(3-6)5(7)8;1-3-5-4-2/h4H,2-3H2,1H3,(H,7,8);3-4H2,1-2H3
InChIKeyNVNKVWMQILREJA-UHFFFAOYSA-N
MW255.15 g/mol
LogP2.53
Rot. Bonds5

About 2-(bromomethyl)butanoic acid;ethoxyethane

2-(bromomethyl)butanoic acid;ethoxyethane (PubChem CID 87935219) has the molecular formula C9H19BrO3 and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-(bromomethyl)butanoic acid;ethoxyethane.

Molecular Properties

Compound Name2-(bromomethyl)butanoic acid;ethoxyethane
PubChem CID87935219
Molecular FormulaC9H19BrO3
Molecular Weight255.15 g/mol
Exact Mass254.05
IUPAC Name2-(bromomethyl)butanoic acid;ethoxyethane
SMILESCCC(CBr)C(=O)O.CCOCC
InChIInChI=1S/C5H9BrO2.C4H10O/c1-2-4(3-6)5(7)8;1-3-5-4-2/h4H,2-3H2,1H3,(H,7,8);3-4H2,1-2H3
InChIKeyNVNKVWMQILREJA-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethylbutanoic acid
CID 142229949
ethoxyethane;2-ethyloctanoic acid
CID 87339497
3,5-bis(bromomethyl)heptan-4-one
CID 88762991
CID 123134376
CID 123134376
CID 87086045
CID 87086045
(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
CID 71627707
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-ethylpentanoic acid
CID 158993232
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethylpentanoic acid
CID 30020
2-(bromomethyl)octanoic acid
CID 175142775

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)butanoic acid;ethoxyethane?
The IUPAC name of 2-(bromomethyl)butanoic acid;ethoxyethane (CID 87935219) is 2-(bromomethyl)butanoic acid;ethoxyethane.
What is the SMILES notation for 2-(bromomethyl)butanoic acid;ethoxyethane?
The canonical SMILES for 2-(bromomethyl)butanoic acid;ethoxyethane is CCC(CBr)C(=O)O.CCOCC.
What is the InChIKey of 2-(bromomethyl)butanoic acid;ethoxyethane?
The InChIKey is NVNKVWMQILREJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2.C4H10O/c1-2-4(3-6)5(7)8;1-3-5-4-2/h4H,2-3H2,1H3,(H,7,8);3-4H2,1-2H3.
What are the key properties of 2-(bromomethyl)butanoic acid;ethoxyethane?
2-(bromomethyl)butanoic acid;ethoxyethane has a molecular weight of 255.15 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)butanoic acid;ethoxyethane is sourced from PubChem (CID 87935219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).