(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate

C19H21NO5 — CID 20612152

IUPAC(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
SMILESCC(/C=C/c1ccccc1)C(O)C/C=C/C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-11,14,16,21H,8,12-13H2,1H3/b9-5+,11-10+
InChIKeyUOBDUZGPQCTGDN-NJNCEADSSA-N
MW343.38 g/mol
LogP2.25
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate

(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate (PubChem CID 20612152) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
PubChem CID20612152
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
SMILESCC(/C=C/c1ccccc1)C(O)C/C=C/C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-11,14,16,21H,8,12-13H2,1H3/b9-5+,11-10+
InChIKeyUOBDUZGPQCTGDN-NJNCEADSSA-N
XLogP2.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 54309711
(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 59936722
deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane
CID 159041664
tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 101225778
tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 129104586
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
(2,5-dioxopyrrolidin-1-yl) (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 146567329
(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
CID 129177137
(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoic acid
CID 87272120
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
(2,5-dioxopyrrolidin-1-yl) (E)-3-(4-cyanophenyl)prop-2-enoate
CID 173062460
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
CID 70098226

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate (CID 20612152) is (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate is CC(/C=C/c1ccccc1)C(O)C/C=C/C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
The InChIKey is UOBDUZGPQCTGDN-NJNCEADSSA-N. The full InChI is InChI=1S/C19H21NO5/c1-14(10-11-15-6-3-2-4-7-15)16(21)8-5-9-19(24)25-20-17(22)12-13-18(20)23/h2-7,9-11,14,16,21H,8,12-13H2,1H3/b9-5+,11-10+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate?
(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate has a molecular weight of 343.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate is sourced from PubChem (CID 20612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).