2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde

C21H26O4 — CID 20990983

IUPAC2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C21H26O4/c1-15-8-6-10-17(21(2,3)4)19(15)24-12-13-25-20-16(14-22)9-7-11-18(20)23-5/h6-11,14H,12-13H2,1-5H3
InChIKeyPVWMAQQTRYVNTN-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde

2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde (PubChem CID 20990983) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
PubChem CID20990983
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C21H26O4/c1-15-8-6-10-17(21(2,3)4)19(15)24-12-13-25-20-16(14-22)9-7-11-18(20)23-5/h6-11,14H,12-13H2,1-5H3
InChIKeyPVWMAQQTRYVNTN-UHFFFAOYSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
CID 20987527
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
2-[2-(4-ethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683414
3-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzaldehyde
CID 22685612
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20991673
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde (CID 20990983) is 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCCOc1c(C)cccc1C(C)(C)C.
What is the InChIKey of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde?
The InChIKey is PVWMAQQTRYVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-15-8-6-10-17(21(2,3)4)19(15)24-12-13-25-20-16(14-22)9-7-11-18(20)23-5/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde?
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde has a molecular weight of 342.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 20990983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).