disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate

C6H6Na2O5 — CID 87089720

IUPACdisodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate
SMILESC/C(C(=O)[O-])=C(\CO)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O5.2Na/c1-3(5(8)9)4(2-7)6(10)11;;/h7H,2H2,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-3-;;
InChIKeyGPAPNPPNKDGELN-GSBNXNDCSA-L
MW204.09 g/mol
LogP-9.20
Rot. Bonds3

About disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate

disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate (PubChem CID 87089720) has the molecular formula C6H6Na2O5 and a molecular weight of 204.09 g/mol. Its IUPAC name is disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate
PubChem CID87089720
Molecular FormulaC6H6Na2O5
Molecular Weight204.09 g/mol
Exact Mass204.00
IUPAC Namedisodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate
SMILESC/C(C(=O)[O-])=C(\CO)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O5.2Na/c1-3(5(8)9)4(2-7)6(10)11;;/h7H,2H2,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-3-;;
InChIKeyGPAPNPPNKDGELN-GSBNXNDCSA-L
XLogP-9.20
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 5-9.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate (CID 87089720) is disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate is C/C(C(=O)[O-])=C(\CO)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate?
The InChIKey is GPAPNPPNKDGELN-GSBNXNDCSA-L. The full InChI is InChI=1S/C6H8O5.2Na/c1-3(5(8)9)4(2-7)6(10)11;;/h7H,2H2,1H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b4-3-;;.
What are the key properties of disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate?
disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate has a molecular weight of 204.09 g/mol, XLogP of -9.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-(hydroxymethyl)-3-methylbut-2-enedioate is sourced from PubChem (CID 87089720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).