(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid

C9H12O4 — CID 139788326

IUPAC(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
SMILESC=C(C)COC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C9H12O4/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4H,1,5H2,2-3H3,(H,10,11)/b7-4-
InChIKeyYAYGNCFWJKBIPT-DAXSKMNVSA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds4

About (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid

(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid (PubChem CID 139788326) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
PubChem CID139788326
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
SMILESC=C(C)COC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C9H12O4/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4H,1,5H2,2-3H3,(H,10,11)/b7-4-
InChIKeyYAYGNCFWJKBIPT-DAXSKMNVSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
CID 14527061
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
3-[2-(carboxymethyl)prop-2-enoyloxycarbonyl]but-3-enoic acid;(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 118513956
(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 87317559
potassium 2-methylprop-2-enyl carbonate
CID 175917909
(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 22806703
(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 141075910
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid (CID 139788326) is (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid is C=C(C)COC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid?
The InChIKey is YAYGNCFWJKBIPT-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4H,1,5H2,2-3H3,(H,10,11)/b7-4-.
What are the key properties of (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid?
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).