5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde

C14H20O4 — CID 103033823

IUPAC5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOc1ccc(OCCC(C)(C)OC)c(C=O)c1
InChIInChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-6-5-12(16-3)9-11(13)10-15/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCFWISXUPIJACNQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.70
Rot. Bonds7

About 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde

5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde (PubChem CID 103033823) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
PubChem CID103033823
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOc1ccc(OCCC(C)(C)OC)c(C=O)c1
InChIInChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-6-5-12(16-3)9-11(13)10-15/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCFWISXUPIJACNQ-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

2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
5-(3-methoxy-3-methylbutoxy)pyridine-2-carbaldehyde
CID 103033835
4-(2-formyl-4-methoxyphenoxy)-N-methylbutanamide
CID 63890145
(1R)-1-[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034207
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde (CID 103033823) is 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde is COc1ccc(OCCC(C)(C)OC)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The InChIKey is CFWISXUPIJACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,17-4)7-8-18-13-6-5-12(16-3)9-11(13)10-15/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde?
5-methoxy-2-(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 5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 103033823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).