3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal

C12H20O5 — CID 19010974

IUPAC3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal
SMILESC=CC1OC(C)(C)OC1C(CC=O)OCOC
InChIInChI=1S/C12H20O5/c1-5-9-11(17-12(2,3)16-9)10(6-7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3
InChIKeyRAZAFXKNZDKNBE-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.27
Rot. Bonds7

About 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal

3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal (PubChem CID 19010974) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal.

Molecular Properties

Compound Name3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal
PubChem CID19010974
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal
SMILESC=CC1OC(C)(C)OC1C(CC=O)OCOC
InChIInChI=1S/C12H20O5/c1-5-9-11(17-12(2,3)16-9)10(6-7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3
InChIKeyRAZAFXKNZDKNBE-UHFFFAOYSA-N
XLogP1.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 17748150
4,5-(Dimethylmethylenedioxy)-3-(1-ethoxyethoxy)-6-heptenal
CID 19011012
3-[Tert-butyl(dimethyl)silyl]oxy-3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanal
CID 53786863
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58750216
2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde
CID 89126197
3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal
CID 89274362
2-(2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl)acetaldehyde
CID 143817918
(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal
CID 10990818
(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 11139361
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 11263891
(4R,5R)-5-[(1R)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11299172
(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11600959

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal?
The IUPAC name of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal (CID 19010974) is 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal.
What is the SMILES notation for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal?
The canonical SMILES for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal is C=CC1OC(C)(C)OC1C(CC=O)OCOC.
What is the InChIKey of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal?
The InChIKey is RAZAFXKNZDKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-9-11(17-12(2,3)16-9)10(6-7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3.
What are the key properties of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal?
3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal has a molecular weight of 244.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propanal is sourced from PubChem (CID 19010974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).