2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane

C21H28O2 — CID 144777042

IUPAC2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane
SMILESCC.CC(C)(C)c1ccc(COc2ccccc2CC=O)cc1
InChIInChI=1S/C19H22O2.C2H6/c1-19(2,3)17-10-8-15(9-11-17)14-21-18-7-5-4-6-16(18)12-13-20;1-2/h4-11,13H,12,14H2,1-3H3;1-2H3
InChIKeyIPXCDTUQPGJFJL-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.33
Rot. Bonds5

About 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane

2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane (PubChem CID 144777042) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane.

Molecular Properties

Compound Name2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane
PubChem CID144777042
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane
SMILESCC.CC(C)(C)c1ccc(COc2ccccc2CC=O)cc1
InChIInChI=1S/C19H22O2.C2H6/c1-19(2,3)17-10-8-15(9-11-17)14-21-18-7-5-4-6-16(18)12-13-20;1-2/h4-11,13H,12,14H2,1-3H3;1-2H3
InChIKeyIPXCDTUQPGJFJL-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.33
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

1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 43277189
1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
1-ethyl-2-[(4-ethylphenyl)methoxy]benzene
CID 64764755
lithium;hydride;2-(2-propoxyphenyl)acetaldehyde
CID 173143571
2-[2,4-bis(phenylmethoxy)phenyl]acetaldehyde
CID 6709912
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(ethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778103
4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 58008259
2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 60681232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane?
The IUPAC name of 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane (CID 144777042) is 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane.
What is the SMILES notation for 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane?
The canonical SMILES for 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane is CC.CC(C)(C)c1ccc(COc2ccccc2CC=O)cc1.
What is the InChIKey of 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane?
The InChIKey is IPXCDTUQPGJFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2.C2H6/c1-19(2,3)17-10-8-15(9-11-17)14-21-18-7-5-4-6-16(18)12-13-20;1-2/h4-11,13H,12,14H2,1-3H3;1-2H3.
What are the key properties of 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane?
2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane has a molecular weight of 312.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butylphenyl)methoxy]phenyl]acetaldehyde;ethane is sourced from PubChem (CID 144777042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).