(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid

C20H26O5 — CID 22289156

IUPAC(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
SMILESCCCCCCCCC(=O)C/C(C(=O)O)=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C20H26O5/c1-2-3-4-5-6-10-13-16(21)14-17(19(22)23)18(20(24)25)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,22,23)(H,24,25)/b18-17+
InChIKeyOELZHDZSHFHMRE-ISLYRVAYSA-N
MW346.42 g/mol
LogP4.32
Rot. Bonds12

About (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid

(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid (PubChem CID 22289156) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
PubChem CID22289156
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
SMILESCCCCCCCCC(=O)C/C(C(=O)O)=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C20H26O5/c1-2-3-4-5-6-10-13-16(21)14-17(19(22)23)18(20(24)25)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,22,23)(H,24,25)/b18-17+
InChIKeyOELZHDZSHFHMRE-ISLYRVAYSA-N
XLogP4.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
2-benzhydrylidenedecanoic acid
CID 174668181
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
1-phenylheptadecan-1-one
CID 577626
1,1'-biphenyl;heptadecan-9-one
CID 19613965
methyl benzoate;undecan-6-one
CID 174958584
1-phenylnonane-1,4-dione
CID 570990
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
1-phenylheptadecan-2-one
CID 12920609

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid?
The IUPAC name of (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid (CID 22289156) is (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid is CCCCCCCCC(=O)C/C(C(=O)O)=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid?
The InChIKey is OELZHDZSHFHMRE-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H26O5/c1-2-3-4-5-6-10-13-16(21)14-17(19(22)23)18(20(24)25)15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,22,23)(H,24,25)/b18-17+.
What are the key properties of (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid?
(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid has a molecular weight of 346.42 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid is sourced from PubChem (CID 22289156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).