4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde

C17H16O3 — CID 164891839

IUPAC4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde
SMILESCC1(c2ccc(-c3ccc(C=O)cc3)cc2)OCCO1
InChIInChI=1S/C17H16O3/c1-17(19-10-11-20-17)16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,12H,10-11H2,1H3
InChIKeyODNXFBBGBQNRFC-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde

4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde (PubChem CID 164891839) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde
PubChem CID164891839
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde
SMILESCC1(c2ccc(-c3ccc(C=O)cc3)cc2)OCCO1
InChIInChI=1S/C17H16O3/c1-17(19-10-11-20-17)16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,12H,10-11H2,1H3
InChIKeyODNXFBBGBQNRFC-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.39
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-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde?
The IUPAC name of 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde (CID 164891839) is 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde?
The canonical SMILES for 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde is CC1(c2ccc(-c3ccc(C=O)cc3)cc2)OCCO1.
What is the InChIKey of 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde?
The InChIKey is ODNXFBBGBQNRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-17(19-10-11-20-17)16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde?
4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde has a molecular weight of 268.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzaldehyde is sourced from PubChem (CID 164891839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).