5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde

C9H14O3 — CID 15632544

IUPAC5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC1OC(C)(C)OC1(C)C=O
InChIInChI=1S/C9H14O3/c1-5-7-9(4,6-10)12-8(2,3)11-7/h5-7H,1H2,2-4H3
InChIKeyMSTORQMIQGDEDQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde

5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 15632544) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID15632544
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC1OC(C)(C)OC1(C)C=O
InChIInChI=1S/C9H14O3/c1-5-7-9(4,6-10)12-8(2,3)11-7/h5-7H,1H2,2-4H3
InChIKeyMSTORQMIQGDEDQ-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde (CID 15632544) is 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde is C=CC1OC(C)(C)OC1(C)C=O.
What is the InChIKey of 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is MSTORQMIQGDEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7-9(4,6-10)12-8(2,3)11-7/h5-7H,1H2,2-4H3.
What are the key properties of 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 15632544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).