5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C9H16O5 — CID 547796

IUPAC5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCC(O)C1OC(C)(C)OC1C=O
InChIInChI=1S/C9H16O5/c1-9(2)13-7(4-10)8(14-9)6(11)5-12-3/h4,6-8,11H,5H2,1-3H3
InChIKeyCPKLRMHTCNBULE-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.29
Rot. Bonds4

About 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 547796) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID547796
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCC(O)C1OC(C)(C)OC1C=O
InChIInChI=1S/C9H16O5/c1-9(2)13-7(4-10)8(14-9)6(11)5-12-3/h4,6-8,11H,5H2,1-3H3
InChIKeyCPKLRMHTCNBULE-UHFFFAOYSA-N
XLogP-0.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 547796) is 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is COCC(O)C1OC(C)(C)OC1C=O.
What is the InChIKey of 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is CPKLRMHTCNBULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(2)13-7(4-10)8(14-9)6(11)5-12-3/h4,6-8,11H,5H2,1-3H3.
What are the key properties of 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 204.22 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 547796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).