(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid

C9H14O5 — CID 150717548

IUPAC(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
SMILESCC(C)(C)OC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-9(2,3)14-5-6(8(12)13)4-7(10)11/h4H,5H2,1-3H3,(H,10,11)(H,12,13)/b6-4-
InChIKeyJPEQRADDWCSENS-XQRVVYSFSA-N
MW202.21 g/mol
LogP0.90
Rot. Bonds4

About (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid

(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid (PubChem CID 150717548) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
PubChem CID150717548
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
SMILESCC(C)(C)OC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-9(2,3)14-5-6(8(12)13)4-7(10)11/h4H,5H2,1-3H3,(H,10,11)(H,12,13)/b6-4-
InChIKeyJPEQRADDWCSENS-XQRVVYSFSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic 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

(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
2-[(2-methylpropan-2-yl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 112604821
1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
CID 105083103
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid (CID 150717548) is (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid is CC(C)(C)OC/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid?
The InChIKey is JPEQRADDWCSENS-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2,3)14-5-6(8(12)13)4-7(10)11/h4H,5H2,1-3H3,(H,10,11)(H,12,13)/b6-4-.
What are the key properties of (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid?
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid is sourced from PubChem (CID 150717548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).