6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

C12H20O5 — CID 89186314

IUPAC6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCCCCOC1C(C=O)OC2OC(C)(C)OC21
InChIInChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3
InChIKeyYVUZWKSZIGYXDO-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds5

About 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 89186314) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID89186314
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCCCCOC1C(C=O)OC2OC(C)(C)OC21
InChIInChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3
InChIKeyYVUZWKSZIGYXDO-UHFFFAOYSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 89186314) is 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is CCCCOC1C(C=O)OC2OC(C)(C)OC21.
What is the InChIKey of 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is YVUZWKSZIGYXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3.
What are the key properties of 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 89186314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).