(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid

C12H10O4 — CID 175701641

IUPAC(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
SMILES[2H]OC(=O)C(=C\C(=O)O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-/i/hD
InChIKeyDTCCVIYSGXONHU-VQXYPEJNSA-N
MW219.21 g/mol
LogP1.80
Rot. Bonds4

About (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid

(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid (PubChem CID 175701641) has the molecular formula C12H10O4 and a molecular weight of 219.21 g/mol. Its IUPAC name is (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
PubChem CID175701641
Molecular FormulaC12H10O4
Molecular Weight219.21 g/mol
Exact Mass219.06
IUPAC Name(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
SMILES[2H]OC(=O)C(=C\C(=O)O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-/i/hD
InChIKeyDTCCVIYSGXONHU-VQXYPEJNSA-N
XLogP1.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
CID 57461899
ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
CID 173369253
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
CID 163361790
(Z)-3-phenylprop-2-enoic acid
CID 5372954
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid (CID 175701641) is (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid is [2H]OC(=O)C(=C\C(=O)O)/C=C/c1ccccc1.
What is the InChIKey of (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid?
The InChIKey is DTCCVIYSGXONHU-VQXYPEJNSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-/i/hD.
What are the key properties of (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid?
(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid has a molecular weight of 219.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 175701641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).