4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C13H14O7 — CID 66590235

IUPAC4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C13H14O7/c1-7(2)6-20-13(12(18)19)4-3-8(10(14)15)9(5-13)11(16)17/h3-5,8H,1,6H2,2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyALBBVIUIKCIOPD-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.68
Rot. Bonds6

About 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 66590235) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID66590235
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C13H14O7/c1-7(2)6-20-13(12(18)19)4-3-8(10(14)15)9(5-13)11(16)17/h3-5,8H,1,6H2,2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyALBBVIUIKCIOPD-UHFFFAOYSA-N
XLogP0.68
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Musacin C
CID 85273936
[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
CID 162885451
1,3-Bis-carboxyphenoxypropane
CID 68570691
2-Methoxytrimellitic acid
CID 129812413
Ethyl 4-carboxyorsellinate
CID 168477390
diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
CID 11736361
[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-dihydroxyocta-2,6-dienoate
CID 10805488
5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid
CID 18400507
1-(2-Methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 19861625
3-(1-Carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 59477064
5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid
CID 59888121
4-Ethoxy-2-methoxycyclohexa-1,5-diene-1,4-dicarboxylic acid;hydrochloride
CID 67314902

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 66590235) is 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is C=C(C)COC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is ALBBVIUIKCIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-7(2)6-20-13(12(18)19)4-3-8(10(14)15)9(5-13)11(16)17/h3-5,8H,1,6H2,2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoxy)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 66590235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).