4-(2-hydroxy-2-methylpropyl)benzaldehyde

C11H14O2 — CID 105437566

IUPAC4-(2-hydroxy-2-methylpropyl)benzaldehyde
SMILESCC(C)(O)Cc1ccc(C=O)cc1
InChIInChI=1S/C11H14O2/c1-11(2,13)7-9-3-5-10(8-12)6-4-9/h3-6,8,13H,7H2,1-2H3
InChIKeyCCTLGNIXCABCCS-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.81
Rot. Bonds3

About 4-(2-hydroxy-2-methylpropyl)benzaldehyde

4-(2-hydroxy-2-methylpropyl)benzaldehyde (PubChem CID 105437566) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpropyl)benzaldehyde
PubChem CID105437566
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-(2-hydroxy-2-methylpropyl)benzaldehyde
SMILESCC(C)(O)Cc1ccc(C=O)cc1
InChIInChI=1S/C11H14O2/c1-11(2,13)7-9-3-5-10(8-12)6-4-9/h3-6,8,13H,7H2,1-2H3
InChIKeyCCTLGNIXCABCCS-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-methylpropan-2-ol
CID 126511396
butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde
CID 176553148
4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde
CID 139245810
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
2-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
CID 19066239
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
4-(ethylaminomethyl)benzaldehyde
CID 87956656
1-(4-ethylsulfonylphenyl)-2-methylpropan-2-ol
CID 116928680
dichloromethane;4-methylbenzaldehyde;(4-methylphenyl)methanol
CID 160602999
1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
CID 19697324
4-(2,2-dihydroxyethyl)benzaldehyde
CID 20644922
(4-formylphenyl)methylphosphonous acid
CID 126604382

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropyl)benzaldehyde?
The IUPAC name of 4-(2-hydroxy-2-methylpropyl)benzaldehyde (CID 105437566) is 4-(2-hydroxy-2-methylpropyl)benzaldehyde.
What is the SMILES notation for 4-(2-hydroxy-2-methylpropyl)benzaldehyde?
The canonical SMILES for 4-(2-hydroxy-2-methylpropyl)benzaldehyde is CC(C)(O)Cc1ccc(C=O)cc1.
What is the InChIKey of 4-(2-hydroxy-2-methylpropyl)benzaldehyde?
The InChIKey is CCTLGNIXCABCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2,13)7-9-3-5-10(8-12)6-4-9/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 4-(2-hydroxy-2-methylpropyl)benzaldehyde?
4-(2-hydroxy-2-methylpropyl)benzaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpropyl)benzaldehyde is sourced from PubChem (CID 105437566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).