(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid

C9H14O6 — CID 23198412

IUPAC(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid
SMILESCOCC(C)(OC)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(15-3,5-14-2)6(8(12)13)4-7(10)11/h4H,5H2,1-3H3,(H,10,11)(H,12,13)/b6-4+
InChIKeyZDNUBVGZGOZJCA-GQCTYLIASA-N
MW218.20 g/mol
LogP0.13
Rot. Bonds6

About (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid

(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid (PubChem CID 23198412) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid
PubChem CID23198412
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid
SMILESCOCC(C)(OC)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(15-3,5-14-2)6(8(12)13)4-7(10)11/h4H,5H2,1-3H3,(H,10,11)(H,12,13)/b6-4+
InChIKeyZDNUBVGZGOZJCA-GQCTYLIASA-N
XLogP0.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid (CID 23198412) is (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid is COCC(C)(OC)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid?
The InChIKey is ZDNUBVGZGOZJCA-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14O6/c1-9(15-3,5-14-2)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-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid?
(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 23198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).