4-(1,3-dioxolan-2-yl)-3-methylbutanal

C8H14O3 — CID 130309276

IUPAC4-(1,3-dioxolan-2-yl)-3-methylbutanal
SMILESCC(CC=O)CC1OCCO1
InChIInChI=1S/C8H14O3/c1-7(2-3-9)6-8-10-4-5-11-8/h3,7-8H,2,4-6H2,1H3
InChIKeyNPJFYXHOUONKRD-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds4

About 4-(1,3-dioxolan-2-yl)-3-methylbutanal

4-(1,3-dioxolan-2-yl)-3-methylbutanal (PubChem CID 130309276) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-3-methylbutanal.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-3-methylbutanal
PubChem CID130309276
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(1,3-dioxolan-2-yl)-3-methylbutanal
SMILESCC(CC=O)CC1OCCO1
InChIInChI=1S/C8H14O3/c1-7(2-3-9)6-8-10-4-5-11-8/h3,7-8H,2,4-6H2,1H3
InChIKeyNPJFYXHOUONKRD-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-(1,3-dioxolan-2-yl)-3-methylbutanal?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-3-methylbutanal (CID 130309276) is 4-(1,3-dioxolan-2-yl)-3-methylbutanal.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-3-methylbutanal?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-3-methylbutanal is CC(CC=O)CC1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-3-methylbutanal?
The InChIKey is NPJFYXHOUONKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(2-3-9)6-8-10-4-5-11-8/h3,7-8H,2,4-6H2,1H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-3-methylbutanal?
4-(1,3-dioxolan-2-yl)-3-methylbutanal has a molecular weight of 158.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-3-methylbutanal is sourced from PubChem (CID 130309276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).