3-methyl-2-phenylhex-2-enedioic acid

C13H14O4 — CID 158534590

IUPAC3-methyl-2-phenylhex-2-enedioic acid
SMILESCC(CCC(=O)O)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(7-8-11(14)15)12(13(16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHNUAQPUBHJSROZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.41
Rot. Bonds5

About 3-methyl-2-phenylhex-2-enedioic acid

3-methyl-2-phenylhex-2-enedioic acid (PubChem CID 158534590) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-2-phenylhex-2-enedioic acid.

Molecular Properties

Compound Name3-methyl-2-phenylhex-2-enedioic acid
PubChem CID158534590
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-methyl-2-phenylhex-2-enedioic acid
SMILESCC(CCC(=O)O)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(7-8-11(14)15)12(13(16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHNUAQPUBHJSROZ-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.41
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

(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
4-methoxy-3-methyl-2-phenylbut-2-enoic acid
CID 150910542
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid
CID 162848826
4-phenylhex-4-enoic acid
CID 67746450
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylhex-2-enedioic acid?
The IUPAC name of 3-methyl-2-phenylhex-2-enedioic acid (CID 158534590) is 3-methyl-2-phenylhex-2-enedioic acid.
What is the SMILES notation for 3-methyl-2-phenylhex-2-enedioic acid?
The canonical SMILES for 3-methyl-2-phenylhex-2-enedioic acid is CC(CCC(=O)O)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenylhex-2-enedioic acid?
The InChIKey is HNUAQPUBHJSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(7-8-11(14)15)12(13(16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-phenylhex-2-enedioic acid?
3-methyl-2-phenylhex-2-enedioic acid has a molecular weight of 234.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylhex-2-enedioic acid is sourced from PubChem (CID 158534590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).