(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid

C23H22O3 — CID 173175041

IUPAC(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
SMILESCC(C(=O)O)=C(C=Cc1ccccc1)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H22O3/c1-18(23(25)26)21(14-12-19-8-4-2-5-9-19)15-17-22(24)16-13-20-10-6-3-7-11-20/h2-14,16H,15,17H2,1H3,(H,25,26)/b14-12?,16-13+,21-18?
InChIKeyYLXVLZQZJZYJSI-KNSGYJMISA-N
MW346.43 g/mol
LogP5.16
Rot. Bonds8

About (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid

(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid (PubChem CID 173175041) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid.

Molecular Properties

Compound Name(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
PubChem CID173175041
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
SMILESCC(C(=O)O)=C(C=Cc1ccccc1)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H22O3/c1-18(23(25)26)21(14-12-19-8-4-2-5-9-19)15-17-22(24)16-13-20-10-6-3-7-11-20/h2-14,16H,15,17H2,1H3,(H,25,26)/b14-12?,16-13+,21-18?
InChIKeyYLXVLZQZJZYJSI-KNSGYJMISA-N
XLogP5.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid
CID 173072754
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623

Frequently Asked Questions

What is the IUPAC name of (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid?
The IUPAC name of (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid (CID 173175041) is (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid.
What is the SMILES notation for (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid?
The canonical SMILES for (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid is CC(C(=O)O)=C(C=Cc1ccccc1)CCC(=O)/C=C/c1ccccc1.
What is the InChIKey of (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid?
The InChIKey is YLXVLZQZJZYJSI-KNSGYJMISA-N. The full InChI is InChI=1S/C23H22O3/c1-18(23(25)26)21(14-12-19-8-4-2-5-9-19)15-17-22(24)16-13-20-10-6-3-7-11-20/h2-14,16H,15,17H2,1H3,(H,25,26)/b14-12?,16-13+,21-18?.
What are the key properties of (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid?
(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid is sourced from PubChem (CID 173175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).