3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal

C14H18O3 — CID 117340421

IUPAC3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal
SMILESCC1(C)OCC(c2ccccc2CCC=O)O1
InChIInChI=1S/C14H18O3/c1-14(2)16-10-13(17-14)12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyQHCWOZDKKXYLEP-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.64
Rot. Bonds4

About 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal

3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal (PubChem CID 117340421) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal
PubChem CID117340421
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal
SMILESCC1(C)OCC(c2ccccc2CCC=O)O1
InChIInChI=1S/C14H18O3/c1-14(2)16-10-13(17-14)12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyQHCWOZDKKXYLEP-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.64
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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal?
The IUPAC name of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal (CID 117340421) is 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal.
What is the SMILES notation for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal?
The canonical SMILES for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal is CC1(C)OCC(c2ccccc2CCC=O)O1.
What is the InChIKey of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal?
The InChIKey is QHCWOZDKKXYLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)16-10-13(17-14)12-8-4-3-6-11(12)7-5-9-15/h3-4,6,8-9,13H,5,7,10H2,1-2H3.
What are the key properties of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal?
3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal has a molecular weight of 234.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propanal is sourced from PubChem (CID 117340421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).