2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde

C12H16O4 — CID 60884654

IUPAC2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
SMILESCOc1ccc(OCC(C)(C)O)c(C=O)c1
InChIInChI=1S/C12H16O4/c1-12(2,14)8-16-11-5-4-10(15-3)6-9(11)7-13/h4-7,14H,8H2,1-3H3
InChIKeyXMELIXCROYHIFX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.66
Rot. Bonds5

About 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde

2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde (PubChem CID 60884654) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
PubChem CID60884654
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
SMILESCOc1ccc(OCC(C)(C)O)c(C=O)c1
InChIInChI=1S/C12H16O4/c1-12(2,14)8-16-11-5-4-10(15-3)6-9(11)7-13/h4-7,14H,8H2,1-3H3
InChIKeyXMELIXCROYHIFX-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
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
5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033823
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
4-(2-formyl-4-methoxyphenoxy)-N-methylbutanamide
CID 63890145
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 43267879
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
2-(2-formyl-4-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 8633827
N-(4-acetamidophenyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634202

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde?
The IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde (CID 60884654) is 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde is COc1ccc(OCC(C)(C)O)c(C=O)c1.
What is the InChIKey of 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde?
The InChIKey is XMELIXCROYHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,14)8-16-11-5-4-10(15-3)6-9(11)7-13/h4-7,14H,8H2,1-3H3.
What are the key properties of 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde?
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde has a molecular weight of 224.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 60884654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).