2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid

C9H13BrO3 — CID 142789574

IUPAC2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid
SMILESCC1OC(C)(C)C(CC(=O)O)=C1Br
InChIInChI=1S/C9H13BrO3/c1-5-8(10)6(4-7(11)12)9(2,3)13-5/h5H,4H2,1-3H3,(H,11,12)
InChIKeyRYELFXFBRCSFAN-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.31
Rot. Bonds2

About 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid

2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid (PubChem CID 142789574) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid
PubChem CID142789574
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid
SMILESCC1OC(C)(C)C(CC(=O)O)=C1Br
InChIInChI=1S/C9H13BrO3/c1-5-8(10)6(4-7(11)12)9(2,3)13-5/h5H,4H2,1-3H3,(H,11,12)
InChIKeyRYELFXFBRCSFAN-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
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2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid
CID 89159187
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894
2-(3-bromo-4-hydroxy-2-methylphenyl)acetic acid
CID 84802752
2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]acetic acid
CID 117344858
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
[(2S,4S)-2,4-dimethyloxetan-2-yl]methanol
CID 131106641
methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 101194926
2-(5-bromo-1H-pyrazol-4-yl)acetic acid
CID 83852159

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid?
The IUPAC name of 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid (CID 142789574) is 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid is CC1OC(C)(C)C(CC(=O)O)=C1Br.
What is the InChIKey of 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid?
The InChIKey is RYELFXFBRCSFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-5-8(10)6(4-7(11)12)9(2,3)13-5/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid?
2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid has a molecular weight of 249.10 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,5,5-trimethyl-2H-furan-4-yl)acetic acid is sourced from PubChem (CID 142789574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).