2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde

C9H16O3 — CID 10899140

IUPAC2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COC(C(C)(C)C)O1
InChIInChI=1S/C9H16O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h5,7H,6H2,1-4H3
InChIKeyJLHWLAWRFLYKEV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds1

About 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde

2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10899140) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10899140
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COC(C(C)(C)C)O1
InChIInChI=1S/C9H16O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h5,7H,6H2,1-4H3
InChIKeyJLHWLAWRFLYKEV-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde (CID 10899140) is 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde is CC1(C=O)COC(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is JLHWLAWRFLYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h5,7H,6H2,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde?
2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10899140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).