(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal

C15H20O — CID 102179027

IUPAC(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal
SMILESCC/C=C(\C)[C@@H](c1ccccc1)[C@H](C)C=O
InChIInChI=1S/C15H20O/c1-4-8-12(2)15(13(3)11-16)14-9-6-5-7-10-14/h5-11,13,15H,4H2,1-3H3/b12-8+/t13-,15-/m1/s1
InChIKeyFBOIDIMQSHFJTK-OSEPDQNXSA-N
MW216.32 g/mol
LogP3.96
Rot. Bonds5

About (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal

(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal (PubChem CID 102179027) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal.

Molecular Properties

Compound Name(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal
PubChem CID102179027
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal
SMILESCC/C=C(\C)[C@@H](c1ccccc1)[C@H](C)C=O
InChIInChI=1S/C15H20O/c1-4-8-12(2)15(13(3)11-16)14-9-6-5-7-10-14/h5-11,13,15H,4H2,1-3H3/b12-8+/t13-,15-/m1/s1
InChIKeyFBOIDIMQSHFJTK-OSEPDQNXSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.96
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,3S)-2,4-dimethyl-3-phenylhept-4-enal?
The IUPAC name of (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal (CID 102179027) is (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal.
What is the SMILES notation for (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal?
The canonical SMILES for (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal is CC/C=C(\C)[C@@H](c1ccccc1)[C@H](C)C=O.
What is the InChIKey of (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal?
The InChIKey is FBOIDIMQSHFJTK-OSEPDQNXSA-N. The full InChI is InChI=1S/C15H20O/c1-4-8-12(2)15(13(3)11-16)14-9-6-5-7-10-14/h5-11,13,15H,4H2,1-3H3/b12-8+/t13-,15-/m1/s1.
What are the key properties of (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal?
(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal has a molecular weight of 216.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal is sourced from PubChem (CID 102179027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).