(E,2S)-2-methyl-4-phenylbut-3-enal

C11H12O — CID 102264859

IUPAC(E,2S)-2-methyl-4-phenylbut-3-enal
SMILESC[C@H](C=O)/C=C/c1ccccc1
InChIInChI=1S/C11H12O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+/t10-/m0/s1
InChIKeyWWKYHTRCYYCAPU-JARNTUPDSA-N
MW160.22 g/mol
LogP2.53
Rot. Bonds3

About (E,2S)-2-methyl-4-phenylbut-3-enal

(E,2S)-2-methyl-4-phenylbut-3-enal (PubChem CID 102264859) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (E,2S)-2-methyl-4-phenylbut-3-enal.

Molecular Properties

Compound Name(E,2S)-2-methyl-4-phenylbut-3-enal
PubChem CID102264859
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(E,2S)-2-methyl-4-phenylbut-3-enal
SMILESC[C@H](C=O)/C=C/c1ccccc1
InChIInChI=1S/C11H12O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+/t10-/m0/s1
InChIKeyWWKYHTRCYYCAPU-JARNTUPDSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.53
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 (E,2S)-2-methyl-4-phenylbut-3-enal?
The IUPAC name of (E,2S)-2-methyl-4-phenylbut-3-enal (CID 102264859) is (E,2S)-2-methyl-4-phenylbut-3-enal.
What is the SMILES notation for (E,2S)-2-methyl-4-phenylbut-3-enal?
The canonical SMILES for (E,2S)-2-methyl-4-phenylbut-3-enal is C[C@H](C=O)/C=C/c1ccccc1.
What is the InChIKey of (E,2S)-2-methyl-4-phenylbut-3-enal?
The InChIKey is WWKYHTRCYYCAPU-JARNTUPDSA-N. The full InChI is InChI=1S/C11H12O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+/t10-/m0/s1.
What are the key properties of (E,2S)-2-methyl-4-phenylbut-3-enal?
(E,2S)-2-methyl-4-phenylbut-3-enal has a molecular weight of 160.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-methyl-4-phenylbut-3-enal is sourced from PubChem (CID 102264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).