2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal

C10H17BrO4 — CID 87070192

IUPAC2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal
SMILESCOC(C1COC(C)(C)O1)C(C)(Br)C=O
InChIInChI=1S/C10H17BrO4/c1-9(2)14-5-7(15-9)8(13-4)10(3,11)6-12/h6-8H,5H2,1-4H3
InChIKeyZFLRPCFXHAHLOF-UHFFFAOYSA-N
MW281.15 g/mol
LogP1.51
Rot. Bonds4

About 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal

2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal (PubChem CID 87070192) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal.

Molecular Properties

Compound Name2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal
PubChem CID87070192
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal
SMILESCOC(C1COC(C)(C)O1)C(C)(Br)C=O
InChIInChI=1S/C10H17BrO4/c1-9(2)14-5-7(15-9)8(13-4)10(3,11)6-12/h6-8H,5H2,1-4H3
InChIKeyZFLRPCFXHAHLOF-UHFFFAOYSA-N
XLogP1.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate
CID 89090352
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate
CID 101336244
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 91987947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal?
The IUPAC name of 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal (CID 87070192) is 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal.
What is the SMILES notation for 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal?
The canonical SMILES for 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal is COC(C1COC(C)(C)O1)C(C)(Br)C=O.
What is the InChIKey of 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal?
The InChIKey is ZFLRPCFXHAHLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-9(2)14-5-7(15-9)8(13-4)10(3,11)6-12/h6-8H,5H2,1-4H3.
What are the key properties of 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal?
2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal has a molecular weight of 281.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal is sourced from PubChem (CID 87070192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).