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

C12H20O5 — CID 102505993

IUPAC3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1C(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/t9-,10?,11+/m1/s1
InChIKeyRAZAFXKNZDKNBE-FBKFWFMHSA-N
MW244.29 g/mol
LogP1.27
Rot. Bonds7

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

3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal (PubChem CID 102505993) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal.

Molecular Properties

Compound Name3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal
PubChem CID102505993
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1C(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/t9-,10?,11+/m1/s1
InChIKeyRAZAFXKNZDKNBE-FBKFWFMHSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal?
The IUPAC name of 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal (CID 102505993) is 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal.
What is the SMILES notation for 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal?
The canonical SMILES for 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal is C=C[C@H]1OC(C)(C)O[C@@H]1C(CC=O)OCOC.
What is the InChIKey of 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal?
The InChIKey is RAZAFXKNZDKNBE-FBKFWFMHSA-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/t9-,10?,11+/m1/s1.
What are the key properties of 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal?
3-[(4R,5R)-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-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal is sourced from PubChem (CID 102505993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).