disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate

C14H20Na2O4 — CID 71719768

IUPACdisodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate
SMILESC=CCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H22O4.2Na/c1-3-4-5-6-7-8-9-10-12(14(17)18)11(2)13(15)16;;/h3H,1,4-10H2,2H3,(H,15,16)(H,17,18);;/q;2*+1/p-2/b12-11-;;
InChIKeyANQVXCYRHBSGDO-IPEZHVIRSA-L
MW298.29 g/mol
LogP-5.27
Rot. Bonds10

About disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate

disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate (PubChem CID 71719768) has the molecular formula C14H20Na2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate
PubChem CID71719768
Molecular FormulaC14H20Na2O4
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Namedisodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate
SMILESC=CCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H22O4.2Na/c1-3-4-5-6-7-8-9-10-12(14(17)18)11(2)13(15)16;;/h3H,1,4-10H2,2H3,(H,15,16)(H,17,18);;/q;2*+1/p-2/b12-11-;;
InChIKeyANQVXCYRHBSGDO-IPEZHVIRSA-L
XLogP-5.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-5.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate (CID 71719768) is disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate is C=CCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate?
The InChIKey is ANQVXCYRHBSGDO-IPEZHVIRSA-L. The full InChI is InChI=1S/C14H22O4.2Na/c1-3-4-5-6-7-8-9-10-12(14(17)18)11(2)13(15)16;;/h3H,1,4-10H2,2H3,(H,15,16)(H,17,18);;/q;2*+1/p-2/b12-11-;;.
What are the key properties of disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate?
disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate has a molecular weight of 298.29 g/mol, XLogP of -5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-methyl-3-non-8-enylbut-2-enedioate is sourced from PubChem (CID 71719768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).