3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde

C20H24O3 — CID 123599558

IUPAC3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde
SMILESCCC(C)(C)Oc1ccc(COc2cccc(C=O)c2)cc1C
InChIInChI=1S/C20H24O3/c1-5-20(3,4)23-19-10-9-17(11-15(19)2)14-22-18-8-6-7-16(12-18)13-21/h6-13H,5,14H2,1-4H3
InChIKeyMEQSSABWGCCYEE-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.95
Rot. Bonds7

About 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde

3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde (PubChem CID 123599558) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde
PubChem CID123599558
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde
SMILESCCC(C)(C)Oc1ccc(COc2cccc(C=O)c2)cc1C
InChIInChI=1S/C20H24O3/c1-5-20(3,4)23-19-10-9-17(11-15(19)2)14-22-18-8-6-7-16(12-18)13-21/h6-13H,5,14H2,1-4H3
InChIKeyMEQSSABWGCCYEE-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]benzaldehyde
CID 11484837
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde
CID 88610962
3-[[2-(ethylamino)-1,3-benzoxazol-5-yl]methoxy]benzaldehyde
CID 15171556
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 30024854
3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
CID 20986486
3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
3-butoxybenzaldehyde;ethane
CID 91380350
4-[(3,4-dichlorophenyl)methoxy]-3-methylbenzaldehyde
CID 23073341

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde (CID 123599558) is 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde is CCC(C)(C)Oc1ccc(COc2cccc(C=O)c2)cc1C.
What is the InChIKey of 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde?
The InChIKey is MEQSSABWGCCYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-5-20(3,4)23-19-10-9-17(11-15(19)2)14-22-18-8-6-7-16(12-18)13-21/h6-13H,5,14H2,1-4H3.
What are the key properties of 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde?
3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde has a molecular weight of 312.41 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 123599558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).