2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid

C15H16O2 — CID 173072754

IUPAC2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid
SMILESC=CCC(C=Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C15H16O2/c1-3-7-14(12(2)15(16)17)11-10-13-8-5-4-6-9-13/h3-6,8-11H,1,7H2,2H3,(H,16,17)
InChIKeyJICSKDRWABSRQK-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.68
Rot. Bonds5

About 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid

2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid (PubChem CID 173072754) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid
PubChem CID173072754
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid
SMILESC=CCC(C=Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C15H16O2/c1-3-7-14(12(2)15(16)17)11-10-13-8-5-4-6-9-13/h3-6,8-11H,1,7H2,2H3,(H,16,17)
InChIKeyJICSKDRWABSRQK-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.68
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
CID 173175041
3-methylidenehexa-1,5-dienylbenzene
CID 91462771
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
CID 85132493
acetic acid;stilbene
CID 172803728
ethanol;3-phenylprop-2-enoic acid
CID 158830805
[(1Z)-2-methylpenta-1,4-dienyl]benzene
CID 14247244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid?
The IUPAC name of 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid (CID 173072754) is 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid is C=CCC(C=Cc1ccccc1)=C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid?
The InChIKey is JICSKDRWABSRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-3-7-14(12(2)15(16)17)11-10-13-8-5-4-6-9-13/h3-6,8-11H,1,7H2,2H3,(H,16,17).
What are the key properties of 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid?
2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid is sourced from PubChem (CID 173072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).