2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde

C14H20O3 — CID 114494012

IUPAC2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde
SMILESCc1ccc(OCC(C)(O)C(C)C)c(C=O)c1
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-6-5-11(3)7-12(13)8-15/h5-8,10,16H,9H2,1-4H3
InChIKeyAQZCXHDAVLSPGV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.59
Rot. Bonds5

About 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde

2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde (PubChem CID 114494012) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde
PubChem CID114494012
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde
SMILESCc1ccc(OCC(C)(O)C(C)C)c(C=O)c1
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-6-5-11(3)7-12(13)8-15/h5-8,10,16H,9H2,1-4H3
InChIKeyAQZCXHDAVLSPGV-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.59
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

5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
CID 114493960
2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
CID 51358055
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
CID 114491311
2-[2-[(2-formyl-4-methylphenoxy)methyl]prop-2-enoxy]-5-methylbenzaldehyde
CID 15536551
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
5-methyl-2-(2-methylpentoxy)benzaldehyde
CID 63324878
3-(2-formyl-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 55204374
5-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 63529851
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
5-methyl-2-(2-phenoxyethoxy)benzaldehyde
CID 54794871
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
CID 77011402

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde?
The IUPAC name of 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde (CID 114494012) is 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde?
The canonical SMILES for 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde is Cc1ccc(OCC(C)(O)C(C)C)c(C=O)c1.
What is the InChIKey of 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde?
The InChIKey is AQZCXHDAVLSPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-6-5-11(3)7-12(13)8-15/h5-8,10,16H,9H2,1-4H3.
What are the key properties of 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde?
2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde is sourced from PubChem (CID 114494012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).