3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

C11H17BrO4 — CID 20557314

IUPAC3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CBr)CCC1O2
InChIInChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14)
InChIKeyXHWTWHOEFCWEOK-UHFFFAOYSA-N
MW293.16 g/mol
LogP1.95
Rot. Bonds4

About 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (PubChem CID 20557314) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
PubChem CID20557314
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CBr)CCC1O2
InChIInChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14)
InChIKeyXHWTWHOEFCWEOK-UHFFFAOYSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,2S,5R)-5-(carboxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoic acid
CID 44378878
4-Amyloxymethyl-2-(3-bromo-2-hydroxy-2-methylpropyl)butanolide
CID 13792747
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432670
2-(3-Bromo-2-hydroxy-2-methylpropyl)-4-propoxymethylbutanolide
CID 129741954
(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 138976944
(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one
CID 10490359
2-(4-Methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
CID 12813223
5-[5-(Bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
2-(4-Methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
CID 13021471
3-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)propanoic acid
CID 13104460
2-(4-Heptyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
CID 20439083
2-(4-Ethyl-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
CID 20439095

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (CID 20557314) is 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is CC1(CCC(=O)O)OCC2(CBr)CCC1O2.
What is the InChIKey of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The InChIKey is XHWTWHOEFCWEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid has a molecular weight of 293.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is sourced from PubChem (CID 20557314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).