3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde

C13H18O2 — CID 115024778

IUPAC3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
SMILESCC(C)(C)C(C)(O)c1cccc(C=O)c1
InChIInChI=1S/C13H18O2/c1-12(2,3)13(4,15)11-7-5-6-10(8-11)9-14/h5-9,15H,1-4H3
InChIKeyWLBWUKOJQMQERV-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.75
Rot. Bonds2

About 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde

3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde (PubChem CID 115024778) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
PubChem CID115024778
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
SMILESCC(C)(C)C(C)(O)c1cccc(C=O)c1
InChIInChI=1S/C13H18O2/c1-12(2,3)13(4,15)11-7-5-6-10(8-11)9-14/h5-9,15H,1-4H3
InChIKeyWLBWUKOJQMQERV-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.75
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

3-[dichloro-(3-formylphenyl)methyl]benzaldehyde
CID 57260352
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
2-(3-ethenylphenyl)-1,1,1-trifluoropropan-2-ol
CID 20743972
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
CID 171867423
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
3-(1,1,2,2-tetrafluoroethyl)benzaldehyde
CID 84722173
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
3-formylbenzoic acid;methanol
CID 142242456
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde?
The IUPAC name of 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde (CID 115024778) is 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde.
What is the SMILES notation for 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde?
The canonical SMILES for 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde is CC(C)(C)C(C)(O)c1cccc(C=O)c1.
What is the InChIKey of 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde?
The InChIKey is WLBWUKOJQMQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2,3)13(4,15)11-7-5-6-10(8-11)9-14/h5-9,15H,1-4H3.
What are the key properties of 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde?
3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde has a molecular weight of 206.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde is sourced from PubChem (CID 115024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).