(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid

C12H12O5 — CID 82116687

IUPAC(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
SMILESCOc1ccc(/C(=C/C(=O)O)C(=O)O)cc1C
InChIInChI=1S/C12H12O5/c1-7-5-8(3-4-10(7)17-2)9(12(15)16)6-11(13)14/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-6-
InChIKeySTBNYOWAGACIPT-TWGQIWQCSA-N
MW236.22 g/mol
LogP1.56
Rot. Bonds4

About (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid

(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid (PubChem CID 82116687) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
PubChem CID82116687
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
SMILESCOc1ccc(/C(=C/C(=O)O)C(=O)O)cc1C
InChIInChI=1S/C12H12O5/c1-7-5-8(3-4-10(7)17-2)9(12(15)16)6-11(13)14/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-6-
InChIKeySTBNYOWAGACIPT-TWGQIWQCSA-N
XLogP1.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-4-ylprop-2-enoic acid
CID 83956035
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952301
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956228
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
(Z)-3-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid (CID 82116687) is (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid is COc1ccc(/C(=C/C(=O)O)C(=O)O)cc1C.
What is the InChIKey of (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid?
The InChIKey is STBNYOWAGACIPT-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12O5/c1-7-5-8(3-4-10(7)17-2)9(12(15)16)6-11(13)14/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-6-.
What are the key properties of (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid?
(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid has a molecular weight of 236.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid is sourced from PubChem (CID 82116687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).