4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde

C8H14O3 — CID 45083959

IUPAC4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde
SMILESCC(C)C1OCC(C)(C=O)O1
InChIInChI=1S/C8H14O3/c1-6(2)7-10-5-8(3,4-9)11-7/h4,6-7H,5H2,1-3H3
InChIKeySLDZJGYIKRDTMX-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde

4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde (PubChem CID 45083959) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde
PubChem CID45083959
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde
SMILESCC(C)C1OCC(C)(C=O)O1
InChIInChI=1S/C8H14O3/c1-6(2)7-10-5-8(3,4-9)11-7/h4,6-7H,5H2,1-3H3
InChIKeySLDZJGYIKRDTMX-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
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 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde (CID 45083959) is 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde is CC(C)C1OCC(C)(C=O)O1.
What is the InChIKey of 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is SLDZJGYIKRDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)7-10-5-8(3,4-9)11-7/h4,6-7H,5H2,1-3H3.
What are the key properties of 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde?
4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 45083959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).