2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal

C10H14O4 — CID 130035265

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal
SMILESC#CC(C=O)(OC)C1COC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-5-10(7-11,12-4)8-6-13-9(2,3)14-8/h1,7-8H,6H2,2-4H3
InChIKeyFVEXDCJMSSWHOW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.36
Rot. Bonds3

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal (PubChem CID 130035265) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal
PubChem CID130035265
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal
SMILESC#CC(C=O)(OC)C1COC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-5-10(7-11,12-4)8-6-13-9(2,3)14-8/h1,7-8H,6H2,2-4H3
InChIKeyFVEXDCJMSSWHOW-UHFFFAOYSA-N
XLogP0.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 17752732
(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 134859522
2,2-Dimethyl-4-(2-oxoethyl)-1,3-dioxolane-4-carbaldehyde
CID 54550203
Prop-2-ynyl 4-ethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599663
Prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599673
tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate
CID 140823786
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxirane-2-carbaldehyde
CID 24179300
ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 24865490
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-methoxyacetaldehyde
CID 85356907
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 100927028
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 101944763

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal (CID 130035265) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal is C#CC(C=O)(OC)C1COC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal?
The InChIKey is FVEXDCJMSSWHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-10(7-11,12-4)8-6-13-9(2,3)14-8/h1,7-8H,6H2,2-4H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal has a molecular weight of 198.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxybut-3-ynal is sourced from PubChem (CID 130035265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).