(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid

C8H12O4 — CID 139788321

IUPAC(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(C)C
InChIInChI=1S/C8H12O4/c1-5(2)12-8(11)6(3)4-7(9)10/h4-5H,1-3H3,(H,9,10)/b6-4-
InChIKeyOSHPTPOUCGRVER-XQRVVYSFSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds3

About (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid

(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid (PubChem CID 139788321) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
PubChem CID139788321
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(C)C
InChIInChI=1S/C8H12O4/c1-5(2)12-8(11)6(3)4-7(9)10/h4-5H,1-3H3,(H,9,10)/b6-4-
InChIKeyOSHPTPOUCGRVER-XQRVVYSFSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
(Z)-3-methyl-4-oxo-4-(1-oxo-1-trimethylsilyloxypropan-2-yl)oxybut-2-enoic acid
CID 174480763
3,3-di(propan-2-yloxy)prop-2-enoic acid
CID 151257258
(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87337299
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
5-hydroxy-3-methyl-4-oxohex-2-enoic acid
CID 174812078
4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 88661262
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
CID 159434204
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid (CID 139788321) is (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OC(C)C.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid?
The InChIKey is OSHPTPOUCGRVER-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)12-8(11)6(3)4-7(9)10/h4-5H,1-3H3,(H,9,10)/b6-4-.
What are the key properties of (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid?
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid is sourced from PubChem (CID 139788321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).