2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde

C13H18O4 — CID 117349264

IUPAC2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)(C)CO)cc1OC
InChIInChI=1S/C13H18O4/c1-13(2,8-15)10-6-12(17-4)11(16-3)5-9(10)7-14/h5-7,15H,8H2,1-4H3
InChIKeyRKAPIBPVFXAFNY-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.79
Rot. Bonds5

About 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde

2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde (PubChem CID 117349264) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
PubChem CID117349264
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C(C)(C)CO)cc1OC
InChIInChI=1S/C13H18O4/c1-13(2,8-15)10-6-12(17-4)11(16-3)5-9(10)7-14/h5-7,15H,8H2,1-4H3
InChIKeyRKAPIBPVFXAFNY-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.79
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

5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117445820
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577
4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)benzaldehyde
CID 117284471
2-(2-aminopropan-2-yl)-4-hydroxy-5-methoxybenzaldehyde
CID 117298714
2-(4,5-dimethoxy-2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 117349580
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
2-(hydroxymethyl)-2-methylpropane-1,3-diol;4-methoxybenzene-1,3-dicarbaldehyde
CID 174155559
5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
CID 117388809
4-tert-butyl-5-methoxy-2-methylbenzaldehyde
CID 105459168
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde (CID 117349264) is 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(C(C)(C)CO)cc1OC.
What is the InChIKey of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde?
The InChIKey is RKAPIBPVFXAFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,8-15)10-6-12(17-4)11(16-3)5-9(10)7-14/h5-7,15H,8H2,1-4H3.
What are the key properties of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde?
2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde has a molecular weight of 238.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 117349264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).