2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid

C23H24O4 — CID 173101317

IUPAC2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid
SMILESCC(C(=O)O)=C(CC(C)C(=C(C)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24O4/c1-15(21(17(3)23(26)27)19-12-8-5-9-13-19)14-20(16(2)22(24)25)18-10-6-4-7-11-18/h4-13,15H,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKWKWKBGXSINOCX-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.13
Rot. Bonds7

About 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid

2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid (PubChem CID 173101317) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid.

Molecular Properties

Compound Name2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid
PubChem CID173101317
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid
SMILESCC(C(=O)O)=C(CC(C)C(=C(C)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24O4/c1-15(21(17(3)23(26)27)19-12-8-5-9-13-19)14-20(16(2)22(24)25)18-10-6-4-7-11-18/h4-13,15H,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKWKWKBGXSINOCX-UHFFFAOYSA-N
XLogP5.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-methyl-3-phenylpent-2-enoic acid
CID 70014663
2-fluoro-5-methyl-3-phenylhex-2-enoic acid
CID 79730184
2-(2-methyl-1-phenylpropylidene)propanedioic acid
CID 90121781
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid
CID 70579930
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(E)-2-methyl-3-phenylpent-2-enamide
CID 66881626
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
2-acetyl-3-phenylpent-2-enoic acid
CID 150438559

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid?
The IUPAC name of 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid (CID 173101317) is 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid.
What is the SMILES notation for 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid?
The canonical SMILES for 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid is CC(C(=O)O)=C(CC(C)C(=C(C)C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid?
The InChIKey is KWKWKBGXSINOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-15(21(17(3)23(26)27)19-12-8-5-9-13-19)14-20(16(2)22(24)25)18-10-6-4-7-11-18/h4-13,15H,14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid?
2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid has a molecular weight of 364.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-3,6-diphenylocta-2,6-dienedioic acid is sourced from PubChem (CID 173101317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).