(2S)-2-benzyl-3,3-dimethylbutanal

C13H18O — CID 12021277

IUPAC(2S)-2-benzyl-3,3-dimethylbutanal
SMILESCC(C)(C)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18O/c1-13(2,3)12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeySWAZYIZSZJQBRU-GFCCVEGCSA-N
MW190.29 g/mol
LogP3.09
Rot. Bonds3

About (2S)-2-benzyl-3,3-dimethylbutanal

(2S)-2-benzyl-3,3-dimethylbutanal (PubChem CID 12021277) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (2S)-2-benzyl-3,3-dimethylbutanal.

Molecular Properties

Compound Name(2S)-2-benzyl-3,3-dimethylbutanal
PubChem CID12021277
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(2S)-2-benzyl-3,3-dimethylbutanal
SMILESCC(C)(C)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18O/c1-13(2,3)12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeySWAZYIZSZJQBRU-GFCCVEGCSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide
CID 177324833
(2S)-2-benzyl-3-methylbutanal
CID 12021275
2-bromo-3-phenylpropanal;ethane
CID 90858202
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67914393
(2R)-2-iodo-3-phenylpropanal
CID 53487128
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
2-(dimethylamino)-3-phenylpropanal
CID 19361863
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
formic acid;2-methylpropylbenzene
CID 162001374
2-(ethylamino)-3-phenylpropanal
CID 3325220
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3,3-dimethylbutanal?
The IUPAC name of (2S)-2-benzyl-3,3-dimethylbutanal (CID 12021277) is (2S)-2-benzyl-3,3-dimethylbutanal.
What is the SMILES notation for (2S)-2-benzyl-3,3-dimethylbutanal?
The canonical SMILES for (2S)-2-benzyl-3,3-dimethylbutanal is CC(C)(C)[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-3,3-dimethylbutanal?
The InChIKey is SWAZYIZSZJQBRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O/c1-13(2,3)12(10-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-benzyl-3,3-dimethylbutanal?
(2S)-2-benzyl-3,3-dimethylbutanal has a molecular weight of 190.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3,3-dimethylbutanal is sourced from PubChem (CID 12021277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).