5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde

C13H18O4 — CID 117349266

IUPAC5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(C(C)(C)CO)cc(C=O)c1OC
InChIInChI=1S/C13H18O4/c1-13(2,8-15)10-5-9(7-14)12(17-4)11(6-10)16-3/h5-7,15H,8H2,1-4H3
InChIKeyKUPFNRNIPAFWNS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.79
Rot. Bonds5

About 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde

5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde (PubChem CID 117349266) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
PubChem CID117349266
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(C(C)(C)CO)cc(C=O)c1OC
InChIInChI=1S/C13H18O4/c1-13(2,8-15)10-5-9(7-14)12(17-4)11(6-10)16-3/h5-7,15H,8H2,1-4H3
InChIKeyKUPFNRNIPAFWNS-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

2-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzaldehyde
CID 117349264
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-1-ol
CID 117404587
2-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117389314
1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
CID 175796351
3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
2-(4,5-dimethoxy-2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 117349580
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
CID 138977904
2,2,4,4-tetramethyl-3-(3,4,5-trimethoxyphenyl)pentan-3-ol
CID 23270185
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
1-amino-2-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 71778100

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde (CID 117349266) is 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde is COc1cc(C(C)(C)CO)cc(C=O)c1OC.
What is the InChIKey of 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde?
The InChIKey is KUPFNRNIPAFWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,8-15)10-5-9(7-14)12(17-4)11(6-10)16-3/h5-7,15H,8H2,1-4H3.
What are the key properties of 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde?
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-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 5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117349266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).