(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid

C14H16O5 — CID 82122325

IUPAC(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
SMILESCCOc1cc(C)c(/C(=C/C(=O)O)C(=O)O)cc1C
InChIInChI=1S/C14H16O5/c1-4-19-12-6-8(2)10(5-9(12)3)11(14(17)18)7-13(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b11-7-
InChIKeySVFIPPUGALRZOH-XFFZJAGNSA-N
MW264.28 g/mol
LogP2.25
Rot. Bonds5

About (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid

(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid (PubChem CID 82122325) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
PubChem CID82122325
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
SMILESCCOc1cc(C)c(/C(=C/C(=O)O)C(=O)O)cc1C
InChIInChI=1S/C14H16O5/c1-4-19-12-6-8(2)10(5-9(12)3)11(14(17)18)7-13(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b11-7-
InChIKeySVFIPPUGALRZOH-XFFZJAGNSA-N
XLogP2.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.25
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

ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
2-(4-ethoxy-2,5-dimethylphenyl)-N-methyl-2-oxoacetamide
CID 82116584
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
4-ethoxy-N-(2-hydroxyethyl)-2,5-dimethylbenzamide
CID 96661430
2-(4-ethoxy-2,5-dimethylphenyl)-2-oxo-N-propylacetamide
CID 94275424
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid (CID 82122325) is (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid is CCOc1cc(C)c(/C(=C/C(=O)O)C(=O)O)cc1C.
What is the InChIKey of (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid?
The InChIKey is SVFIPPUGALRZOH-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-19-12-6-8(2)10(5-9(12)3)11(14(17)18)7-13(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b11-7-.
What are the key properties of (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid?
(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid has a molecular weight of 264.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid is sourced from PubChem (CID 82122325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).