3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal

C19H22O2 — CID 139900892

IUPAC3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
SMILESCC(C)(CC=O)c1cccc(COCc2ccccc2)c1
InChIInChI=1S/C19H22O2/c1-19(2,11-12-20)18-10-6-9-17(13-18)15-21-14-16-7-4-3-5-8-16/h3-10,12-13H,11,14-15H2,1-2H3
InChIKeyJUNWUVCOMQZTFJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.27
Rot. Bonds7

About 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal

3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal (PubChem CID 139900892) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal.

Molecular Properties

Compound Name3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
PubChem CID139900892
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
SMILESCC(C)(CC=O)c1cccc(COCc2ccccc2)c1
InChIInChI=1S/C19H22O2/c1-19(2,11-12-20)18-10-6-9-17(13-18)15-21-14-16-7-4-3-5-8-16/h3-10,12-13H,11,14-15H2,1-2H3
InChIKeyJUNWUVCOMQZTFJ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl sebacate
CID 8790
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanone
CID 10237920
Dibenzyl azelate
CID 74734
Octanedioic acid, 1,8-bis(phenylmethyl) ester
CID 170648
(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
1-(3,5-dimethylphenyl)ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 162645449
Hexanal, 4-methyl-6-(phenylmethoxy)-
CID 357756
6-Benzyloxyhexanal
CID 389877
Ethyl biphenyl-3-carboxylate
CID 2773591
4'-Methyl-biphenyl-3-carboxylic acid ethyl ester
CID 10728754
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-(phenylmethyl)phenyl)methyl ester
CID 168724
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal?
The IUPAC name of 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal (CID 139900892) is 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal.
What is the SMILES notation for 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal?
The canonical SMILES for 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal is CC(C)(CC=O)c1cccc(COCc2ccccc2)c1.
What is the InChIKey of 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal?
The InChIKey is JUNWUVCOMQZTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-19(2,11-12-20)18-10-6-9-17(13-18)15-21-14-16-7-4-3-5-8-16/h3-10,12-13H,11,14-15H2,1-2H3.
What are the key properties of 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal?
3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal has a molecular weight of 282.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal is sourced from PubChem (CID 139900892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).