2-carbonobromidoyl-2-propylpentanoic acid

C9H15BrO3 — CID 21328881

IUPAC2-carbonobromidoyl-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)C(=O)Br
InChIInChI=1S/C9H15BrO3/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyPXRGQCYBXPAXFO-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.58
Rot. Bonds6

About 2-carbonobromidoyl-2-propylpentanoic acid

2-carbonobromidoyl-2-propylpentanoic acid (PubChem CID 21328881) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-carbonobromidoyl-2-propylpentanoic acid.

Molecular Properties

Compound Name2-carbonobromidoyl-2-propylpentanoic acid
PubChem CID21328881
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name2-carbonobromidoyl-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)C(=O)Br
InChIInChI=1S/C9H15BrO3/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyPXRGQCYBXPAXFO-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
2-(cyclobutylmethyl)-2-propylpropanedioic acid
CID 174560392
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid
CID 172718886
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
2-bromo-2-(3-methylhexan-3-yl)propanedioic acid
CID 150015751
2-hydroxy-2-iodopentanoic acid
CID 23071156
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996

Frequently Asked Questions

What is the IUPAC name of 2-carbonobromidoyl-2-propylpentanoic acid?
The IUPAC name of 2-carbonobromidoyl-2-propylpentanoic acid (CID 21328881) is 2-carbonobromidoyl-2-propylpentanoic acid.
What is the SMILES notation for 2-carbonobromidoyl-2-propylpentanoic acid?
The canonical SMILES for 2-carbonobromidoyl-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)C(=O)Br.
What is the InChIKey of 2-carbonobromidoyl-2-propylpentanoic acid?
The InChIKey is PXRGQCYBXPAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-carbonobromidoyl-2-propylpentanoic acid?
2-carbonobromidoyl-2-propylpentanoic acid has a molecular weight of 251.12 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonobromidoyl-2-propylpentanoic acid is sourced from PubChem (CID 21328881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).