(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one

C22H29NO — CID 144714215

IUPAC(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one
SMILESC=C/C=C(\C=C/C)C(=N/[C@@H](C)C(=O)CC(C)(C)C)/c1ccccc1
InChIInChI=1S/C22H29NO/c1-7-12-18(13-8-2)21(19-14-10-9-11-15-19)23-17(3)20(24)16-22(4,5)6/h7-15,17H,1,16H2,2-6H3/b13-8-,18-12+,23-21-/t17-/m0/s1
InChIKeyHJPSZVVFHZLKTJ-SJBSULTFSA-N
MW323.48 g/mol
LogP5.56
Rot. Bonds7

About (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one

(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one (PubChem CID 144714215) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one
PubChem CID144714215
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one
SMILESC=C/C=C(\C=C/C)C(=N/[C@@H](C)C(=O)CC(C)(C)C)/c1ccccc1
InChIInChI=1S/C22H29NO/c1-7-12-18(13-8-2)21(19-14-10-9-11-15-19)23-17(3)20(24)16-22(4,5)6/h7-15,17H,1,16H2,2-6H3/b13-8-,18-12+,23-21-/t17-/m0/s1
InChIKeyHJPSZVVFHZLKTJ-SJBSULTFSA-N
XLogP5.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one?
The IUPAC name of (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one (CID 144714215) is (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one?
The canonical SMILES for (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one is C=C/C=C(\C=C/C)C(=N/[C@@H](C)C(=O)CC(C)(C)C)/c1ccccc1.
What is the InChIKey of (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one?
The InChIKey is HJPSZVVFHZLKTJ-SJBSULTFSA-N. The full InChI is InChI=1S/C22H29NO/c1-7-12-18(13-8-2)21(19-14-10-9-11-15-19)23-17(3)20(24)16-22(4,5)6/h7-15,17H,1,16H2,2-6H3/b13-8-,18-12+,23-21-/t17-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one?
(2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one has a molecular weight of 323.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[[(2E)-1-phenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]amino]hexan-3-one is sourced from PubChem (CID 144714215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).