5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid

C20H20O2 — CID 88812490

IUPAC5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid
SMILESCC(C)(C)C(=C=CC(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H20O2/c1-20(2,3)18(13-14-19(21)22)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,1-3H3,(H,21,22)
InChIKeyXSYRCTLBNFOBFB-UHFFFAOYSA-N
MW292.38 g/mol
LogP5.02
Rot. Bonds3

About 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid

5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid (PubChem CID 88812490) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid
PubChem CID88812490
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid
SMILESCC(C)(C)C(=C=CC(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H20O2/c1-20(2,3)18(13-14-19(21)22)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,1-3H3,(H,21,22)
InChIKeyXSYRCTLBNFOBFB-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid?
The IUPAC name of 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid (CID 88812490) is 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid.
What is the SMILES notation for 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid?
The canonical SMILES for 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid is CC(C)(C)C(=C=CC(=O)O)c1ccccc1-c1ccccc1.
What is the InChIKey of 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid?
The InChIKey is XSYRCTLBNFOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-20(2,3)18(13-14-19(21)22)17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14H,1-3H3,(H,21,22).
What are the key properties of 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid?
5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid has a molecular weight of 292.38 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid is sourced from PubChem (CID 88812490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).