trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate

C14H13Na3O5 — CID 73230716

IUPACtrisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate
SMILESCC(C)C(C(=O)[O-])=C(Cc1ccc([O-])cc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H16O5.3Na/c1-8(2)12(14(18)19)11(13(16)17)7-9-3-5-10(15)6-4-9;;;/h3-6,8,15H,7H2,1-2H3,(H,16,17)(H,18,19);;;/q;3*+1/p-3
InChIKeyKGAULUQEEXPJMQ-UHFFFAOYSA-K
MW330.22 g/mol
LogP-10.23
Rot. Bonds5

About trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate

trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate (PubChem CID 73230716) has the molecular formula C14H13Na3O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Nametrisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate
PubChem CID73230716
Molecular FormulaC14H13Na3O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Nametrisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate
SMILESCC(C)C(C(=O)[O-])=C(Cc1ccc([O-])cc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H16O5.3Na/c1-8(2)12(14(18)19)11(13(16)17)7-9-3-5-10(15)6-4-9;;;/h3-6,8,15H,7H2,1-2H3,(H,16,17)(H,18,19);;;/q;3*+1/p-3
InChIKeyKGAULUQEEXPJMQ-UHFFFAOYSA-K
XLogP-10.23
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 5-10.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-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

Related Compounds

disodium;(Z)-2-[(4-carbamoylphenyl)methyl]-3-propan-2-ylbut-2-enedioate
CID 59706498
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
disodium;2-(4-oxidophenyl)propanoate
CID 171474664
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
cobalt(2+);4-[(2S)-2,3-diamino-3-oxopropyl]phenolate;hydrogen carbonate
CID 11500383
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
sodium 2-[4-(hydroxymethyl)phenyl]acetate
CID 139632629
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The IUPAC name of trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate (CID 73230716) is trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate is CC(C)C(C(=O)[O-])=C(Cc1ccc([O-])cc1)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate?
The InChIKey is KGAULUQEEXPJMQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H16O5.3Na/c1-8(2)12(14(18)19)11(13(16)17)7-9-3-5-10(15)6-4-9;;;/h3-6,8,15H,7H2,1-2H3,(H,16,17)(H,18,19);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate?
trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate has a molecular weight of 330.22 g/mol, XLogP of -10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[(4-oxidophenyl)methyl]-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 73230716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).