2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde

C13H18O — CID 124562964

IUPAC2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
SMILESCCc1cccc([C@@H](C)CC)c1C=O
InChIInChI=1S/C13H18O/c1-4-10(3)12-8-6-7-11(5-2)13(12)9-14/h6-10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyUEVRZIXAAGXJIH-JTQLQIEISA-N
MW190.29 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde

2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde (PubChem CID 124562964) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
PubChem CID124562964
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
SMILESCCc1cccc([C@@H](C)CC)c1C=O
InChIInChI=1S/C13H18O/c1-4-10(3)12-8-6-7-11(5-2)13(12)9-14/h6-10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyUEVRZIXAAGXJIH-JTQLQIEISA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.58
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

2-ethyl-6-methylbenzaldehyde;1,4-xylene
CID 143282659
2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2-(2-chloro-3-ethylphenyl)propanal
CID 134639593
2-butan-2-ylphenol;formaldehyde
CID 66765994
1-(2,6-diethylphenyl)-N-(2,4-dimethylpentan-3-yl)methanimine
CID 58951906
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
2-ethyl-6-(methoxymethoxy)benzaldehyde
CID 59509177
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
2-ethyl-6-(1-hydroxypropan-2-yl)phenol
CID 117278483
1-butan-2-yl-2-(2-phenylethyl)benzene
CID 22235126
1-ethyl-2-fluoro-3-propan-2-ylbenzene
CID 54146426
2-hydroxy-6-propan-2-ylbenzaldehyde
CID 45096217

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde?
The IUPAC name of 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde (CID 124562964) is 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde?
The canonical SMILES for 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde is CCc1cccc([C@@H](C)CC)c1C=O.
What is the InChIKey of 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde?
The InChIKey is UEVRZIXAAGXJIH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O/c1-4-10(3)12-8-6-7-11(5-2)13(12)9-14/h6-10H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde?
2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde has a molecular weight of 190.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde is sourced from PubChem (CID 124562964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).