2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid

C12H13BrO4 — CID 117170008

IUPAC2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(c2ccc(Br)cc2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H13BrO4/c1-12(8-2-4-9(13)5-3-8)16-7-10(17-12)6-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyVZAGFALNHVLUSB-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.51
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid

2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117170008) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117170008
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(c2ccc(Br)cc2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H13BrO4/c1-12(8-2-4-9(13)5-3-8)16-7-10(17-12)6-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyVZAGFALNHVLUSB-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 14872527
[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988328
2-[2-methyl-2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117169374
2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169372
2-[2-(furan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169364
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988330
[(2R,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988329
2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169668
[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate
CID 21128707
O-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methyl]hydroxylamine
CID 10465682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117170008) is 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(c2ccc(Br)cc2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is VZAGFALNHVLUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-12(8-2-4-9(13)5-3-8)16-7-10(17-12)6-11(14)15/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117170008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).