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

C10H16O3 — CID 11263891

IUPAC3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC=O
InChIInChI=1S/C10H16O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4,7-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyGXWHZVATIFHNCH-IUCAKERBSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds4

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

3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (PubChem CID 11263891) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
PubChem CID11263891
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC=O
InChIInChI=1S/C10H16O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4,7-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyGXWHZVATIFHNCH-IUCAKERBSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (CID 11263891) is 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is C=C[C@@H]1OC(C)(C)O[C@H]1CCC=O.
What is the InChIKey of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is GXWHZVATIFHNCH-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4,7-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 184.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 11263891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).