4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde

C13H18O3 — CID 60884438

IUPAC4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCC(C)(C)O
InChIInChI=1S/C13H18O3/c1-9-5-11(7-14)6-10(2)12(9)16-8-13(3,4)15/h5-7,15H,8H2,1-4H3
InChIKeyVIUSVBKVWAUDHV-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds4

About 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde

4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde (PubChem CID 60884438) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
PubChem CID60884438
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCC(C)(C)O
InChIInChI=1S/C13H18O3/c1-9-5-11(7-14)6-10(2)12(9)16-8-13(3,4)15/h5-7,15H,8H2,1-4H3
InChIKeyVIUSVBKVWAUDHV-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
N-tert-butyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696240
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethylbenzaldehyde
CID 61071247
bis(4-formyl-2,6-dimethylphenyl) carbonate
CID 10019268
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
CID 107738233
3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 107738170
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde (CID 60884438) is 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1OCC(C)(C)O.
What is the InChIKey of 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde?
The InChIKey is VIUSVBKVWAUDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-5-11(7-14)6-10(2)12(9)16-8-13(3,4)15/h5-7,15H,8H2,1-4H3.
What are the key properties of 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde?
4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 60884438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).