2-(1-bromoethyl)-2-ethylhexanoic acid

C10H19BrO2 — CID 174300584

IUPAC2-(1-bromoethyl)-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)C(C)Br
InChIInChI=1S/C10H19BrO2/c1-4-6-7-10(5-2,8(3)11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyWIKHHBXMZPUPQR-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.44
Rot. Bonds6

About 2-(1-bromoethyl)-2-ethylhexanoic acid

2-(1-bromoethyl)-2-ethylhexanoic acid (PubChem CID 174300584) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-(1-bromoethyl)-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-(1-bromoethyl)-2-ethylhexanoic acid
PubChem CID174300584
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name2-(1-bromoethyl)-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)C(C)Br
InChIInChI=1S/C10H19BrO2/c1-4-6-7-10(5-2,8(3)11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyWIKHHBXMZPUPQR-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.44
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

2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
2-(aminomethyl)-2-propan-2-ylhexanoic acid
CID 106488461
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
pentane-1,1,1-tricarboxylic acid
CID 19386814
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-2-ethylhexanoic acid?
The IUPAC name of 2-(1-bromoethyl)-2-ethylhexanoic acid (CID 174300584) is 2-(1-bromoethyl)-2-ethylhexanoic acid.
What is the SMILES notation for 2-(1-bromoethyl)-2-ethylhexanoic acid?
The canonical SMILES for 2-(1-bromoethyl)-2-ethylhexanoic acid is CCCCC(CC)(C(=O)O)C(C)Br.
What is the InChIKey of 2-(1-bromoethyl)-2-ethylhexanoic acid?
The InChIKey is WIKHHBXMZPUPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-4-6-7-10(5-2,8(3)11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-bromoethyl)-2-ethylhexanoic acid?
2-(1-bromoethyl)-2-ethylhexanoic acid has a molecular weight of 251.16 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-2-ethylhexanoic acid is sourced from PubChem (CID 174300584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).