(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal

C18H20O — CID 167484075

IUPAC(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
SMILESC[C@H](C=O)Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C18H20O/c1-15(14-19)13-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,14-15H,7-8,13H2,1H3/t15-/m0/s1
InChIKeyIPARPZYPEQRPMN-HNNXBMFYSA-N
MW252.36 g/mol
LogP3.85
Rot. Bonds6

About (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal

(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal (PubChem CID 167484075) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
PubChem CID167484075
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
SMILESC[C@H](C=O)Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C18H20O/c1-15(14-19)13-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,14-15H,7-8,13H2,1H3/t15-/m0/s1
InChIKeyIPARPZYPEQRPMN-HNNXBMFYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal?
The IUPAC name of (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal (CID 167484075) is (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal.
What is the SMILES notation for (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal?
The canonical SMILES for (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal is C[C@H](C=O)Cc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal?
The InChIKey is IPARPZYPEQRPMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20O/c1-15(14-19)13-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,14-15H,7-8,13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal?
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal has a molecular weight of 252.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal is sourced from PubChem (CID 167484075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).