3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione

C20H24O2 — CID 20732857

IUPAC3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione
SMILESC=CC(c1ccccc1)C(C/C=C/C=C/C)(C(C)=O)C(C)=O
InChIInChI=1S/C20H24O2/c1-5-7-8-12-15-20(16(3)21,17(4)22)19(6-2)18-13-10-9-11-14-18/h5-14,19H,2,15H2,1,3-4H3/b7-5+,12-8+
InChIKeyNGYXSGVDYQFFIL-ZOCAGLHBSA-N
MW296.41 g/mol
LogP4.64
Rot. Bonds8

About 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione

3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione (PubChem CID 20732857) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione
PubChem CID20732857
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione
SMILESC=CC(c1ccccc1)C(C/C=C/C=C/C)(C(C)=O)C(C)=O
InChIInChI=1S/C20H24O2/c1-5-7-8-12-15-20(16(3)21,17(4)22)19(6-2)18-13-10-9-11-14-18/h5-14,19H,2,15H2,1,3-4H3/b7-5+,12-8+
InChIKeyNGYXSGVDYQFFIL-ZOCAGLHBSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate
CID 161494847
(3E,5Z,7Z)-1,1-diphenylnona-3,5,7-trien-1-ol
CID 145321290
1-amino-1-phenylocta-4,6-dien-2-ol
CID 123456345
tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
2-methyl-4-phenyldeca-6,8-dienoic acid
CID 58782939
1,1,1-trichlorobut-3-en-2-ylbenzene
CID 71393559
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
N-(1,1,2-triphenylbut-3-enyl)benzamide
CID 175544491
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139802

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione?
The IUPAC name of 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione (CID 20732857) is 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione.
What is the SMILES notation for 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione?
The canonical SMILES for 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione is C=CC(c1ccccc1)C(C/C=C/C=C/C)(C(C)=O)C(C)=O.
What is the InChIKey of 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione?
The InChIKey is NGYXSGVDYQFFIL-ZOCAGLHBSA-N. The full InChI is InChI=1S/C20H24O2/c1-5-7-8-12-15-20(16(3)21,17(4)22)19(6-2)18-13-10-9-11-14-18/h5-14,19H,2,15H2,1,3-4H3/b7-5+,12-8+.
What are the key properties of 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione?
3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione has a molecular weight of 296.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione is sourced from PubChem (CID 20732857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).