3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal

C14H16O3 — CID 87453615

IUPAC3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
SMILESCC(C=O)C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C14H16O3/c1-11(8-15)13(14-9-16-10-17-14)7-12-5-3-2-4-6-12/h2-6,8-9,11,13H,7,10H2,1H3
InChIKeyGMNPRYXDOPFPIR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.53
Rot. Bonds5

About 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal

3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal (PubChem CID 87453615) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal.

Molecular Properties

Compound Name3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
PubChem CID87453615
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
SMILESCC(C=O)C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C14H16O3/c1-11(8-15)13(14-9-16-10-17-14)7-12-5-3-2-4-6-12/h2-6,8-9,11,13H,7,10H2,1H3
InChIKeyGMNPRYXDOPFPIR-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.53
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 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal?
The IUPAC name of 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal (CID 87453615) is 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal.
What is the SMILES notation for 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal?
The canonical SMILES for 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal is CC(C=O)C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal?
The InChIKey is GMNPRYXDOPFPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(8-15)13(14-9-16-10-17-14)7-12-5-3-2-4-6-12/h2-6,8-9,11,13H,7,10H2,1H3.
What are the key properties of 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal?
3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal has a molecular weight of 232.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal is sourced from PubChem (CID 87453615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).