(E,2S,3R)-2,3-diphenylhex-4-enal

C18H18O — CID 101207780

IUPAC(E,2S,3R)-2,3-diphenylhex-4-enal
SMILESC/C=C/[C@@H](c1ccccc1)[C@H](C=O)c1ccccc1
InChIInChI=1S/C18H18O/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16/h2-14,17-18H,1H3/b9-2+/t17-,18+/m0/s1
InChIKeyPNSFLPYYKXUTKT-OEQDEIAVSA-N
MW250.34 g/mol
LogP4.33
Rot. Bonds5

About (E,2S,3R)-2,3-diphenylhex-4-enal

(E,2S,3R)-2,3-diphenylhex-4-enal (PubChem CID 101207780) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (E,2S,3R)-2,3-diphenylhex-4-enal.

Molecular Properties

Compound Name(E,2S,3R)-2,3-diphenylhex-4-enal
PubChem CID101207780
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(E,2S,3R)-2,3-diphenylhex-4-enal
SMILESC/C=C/[C@@H](c1ccccc1)[C@H](C=O)c1ccccc1
InChIInChI=1S/C18H18O/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16/h2-14,17-18H,1H3/b9-2+/t17-,18+/m0/s1
InChIKeyPNSFLPYYKXUTKT-OEQDEIAVSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2,3-diphenylhex-4-enal?
The IUPAC name of (E,2S,3R)-2,3-diphenylhex-4-enal (CID 101207780) is (E,2S,3R)-2,3-diphenylhex-4-enal.
What is the SMILES notation for (E,2S,3R)-2,3-diphenylhex-4-enal?
The canonical SMILES for (E,2S,3R)-2,3-diphenylhex-4-enal is C/C=C/[C@@H](c1ccccc1)[C@H](C=O)c1ccccc1.
What is the InChIKey of (E,2S,3R)-2,3-diphenylhex-4-enal?
The InChIKey is PNSFLPYYKXUTKT-OEQDEIAVSA-N. The full InChI is InChI=1S/C18H18O/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16/h2-14,17-18H,1H3/b9-2+/t17-,18+/m0/s1.
What are the key properties of (E,2S,3R)-2,3-diphenylhex-4-enal?
(E,2S,3R)-2,3-diphenylhex-4-enal has a molecular weight of 250.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2,3-diphenylhex-4-enal is sourced from PubChem (CID 101207780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).