5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

C9H13BrO4 — CID 59079530

IUPAC5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(C(=O)O)C(C)(/C=C/Br)O1
InChIInChI=1S/C9H13BrO4/c1-8(2)13-6(7(11)12)9(3,14-8)4-5-10/h4-6H,1-3H3,(H,11,12)/b5-4+
InChIKeyWCRQSYMHDGTTNZ-SNAWJCMRSA-N
MW265.10 g/mol
LogP1.89
Rot. Bonds2

About 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 59079530) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID59079530
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(C(=O)O)C(C)(/C=C/Br)O1
InChIInChI=1S/C9H13BrO4/c1-8(2)13-6(7(11)12)9(3,14-8)4-5-10/h4-6H,1-3H3,(H,11,12)/b5-4+
InChIKeyWCRQSYMHDGTTNZ-SNAWJCMRSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 49837106
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11401027
2,2-Dimethyl-5-vinyl-[1,3]dioxolane-4-carboxylic acid
CID 13550239
5-(2-Bromoethenyl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 72510015
(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 126711970
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10964986
(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 11030521
methyl (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 11052629
(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 11435372
5-Ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 15632539
2,2-Dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 71334222
4-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 75300272

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 59079530) is 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)OC(C(=O)O)C(C)(/C=C/Br)O1.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is WCRQSYMHDGTTNZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-8(2)13-6(7(11)12)9(3,14-8)4-5-10/h4-6H,1-3H3,(H,11,12)/b5-4+.
What are the key properties of 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 265.10 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 59079530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).