(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid

C17H20O2 — CID 70579930

IUPAC(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid
SMILESC=C(C)C/C(C(=O)O)=C(/CC(=C)C)c1ccccc1
InChIInChI=1S/C17H20O2/c1-12(2)10-15(14-8-6-5-7-9-14)16(17(18)19)11-13(3)4/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)/b16-15+
InChIKeyMBCLKPUERZOUIU-FOCLMDBBSA-N
MW256.34 g/mol
LogP4.46
Rot. Bonds6

About (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid

(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid (PubChem CID 70579930) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid
PubChem CID70579930
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid
SMILESC=C(C)C/C(C(=O)O)=C(/CC(=C)C)c1ccccc1
InChIInChI=1S/C17H20O2/c1-12(2)10-15(14-8-6-5-7-9-14)16(17(18)19)11-13(3)4/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)/b16-15+
InChIKeyMBCLKPUERZOUIU-FOCLMDBBSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648636
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
ethane;2-phenylprop-2-enoic acid
CID 142472843
(E)-2-methyl-3-phenylpent-2-enamide
CID 66881626
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
2-acetyl-3-phenylpent-2-enoic acid
CID 150438559
(Z)-1,5-bis(4-fluorophenyl)-2-methyl-3-phenylpent-2-ene-1,5-dione
CID 26974088
(Z)-2-methyl-3-phenyl-N-prop-2-enylbut-2-enamide
CID 3033129

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid?
The IUPAC name of (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid (CID 70579930) is (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid.
What is the SMILES notation for (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid?
The canonical SMILES for (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid is C=C(C)C/C(C(=O)O)=C(/CC(=C)C)c1ccccc1.
What is the InChIKey of (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid?
The InChIKey is MBCLKPUERZOUIU-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H20O2/c1-12(2)10-15(14-8-6-5-7-9-14)16(17(18)19)11-13(3)4/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)/b16-15+.
What are the key properties of (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid?
(2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid has a molecular weight of 256.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-2-(2-methylprop-2-enyl)-3-phenylhexa-2,5-dienoic acid is sourced from PubChem (CID 70579930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).