(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol

C20H26O2 — CID 91547293

IUPAC(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol
SMILESC[C@H](C=O)Cc1ccccc1.C[C@H](CO)Cc1ccccc1
InChIInChI=1S/C10H14O.C10H12O/c2*1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3/t2*9-/m00/s1
InChIKeyBJRXBMZALAELAV-XFNAGHOKSA-N
MW298.43 g/mol
LogP3.92
Rot. Bonds6

About (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol

(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol (PubChem CID 91547293) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol
PubChem CID91547293
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol
SMILESC[C@H](C=O)Cc1ccccc1.C[C@H](CO)Cc1ccccc1
InChIInChI=1S/C10H14O.C10H12O/c2*1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3/t2*9-/m00/s1
InChIKeyBJRXBMZALAELAV-XFNAGHOKSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.92
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

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CID 158913591
CID 158913591
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CID 15830826
formic acid;2-methylpropylbenzene
CID 162001374
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
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CID 142479337
(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
N-(2-methyl-3-phenylpropylidene)hydroxylamine
CID 88518263
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021
dimethyl-(2-methyl-3-phenylpropyl)alumane
CID 19598535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol (CID 91547293) is (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol is C[C@H](C=O)Cc1ccccc1.C[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol?
The InChIKey is BJRXBMZALAELAV-XFNAGHOKSA-N. The full InChI is InChI=1S/C10H14O.C10H12O/c2*1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3/t2*9-/m00/s1.
What are the key properties of (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol?
(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol has a molecular weight of 298.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol is sourced from PubChem (CID 91547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).