4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde

C14H20O4 — CID 102974983

IUPAC4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCC(C)(C)OC
InChIInChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-9-11(10-15)5-6-12(13)16-3/h5-6,9-10H,7-8H2,1-4H3
InChIKeySHJVJIZEXQKUNW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.70
Rot. Bonds7

About 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde

4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde (PubChem CID 102974983) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
PubChem CID102974983
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCC(C)(C)OC
InChIInChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-9-11(10-15)5-6-12(13)16-3/h5-6,9-10H,7-8H2,1-4H3
InChIKeySHJVJIZEXQKUNW-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033823
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490686
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
CID 20985477
3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde
CID 23103673

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde (CID 102974983) is 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde is COc1ccc(C=O)cc1OCCC(C)(C)OC.
What is the InChIKey of 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde?
The InChIKey is SHJVJIZEXQKUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-9-11(10-15)5-6-12(13)16-3/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde?
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde has a molecular weight of 252.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 102974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).