tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)

C84H156Na4O12+4 — CID 174523297

IUPACtetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)/C=C/C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C40H76O4.C4H4O4.4Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;;/h2*35-36H,3-34,37-38H2,1-2H3;1-2H,(H,5,6)(H,7,8);;;;/q;;;4*+1/b2*36-35+;2-1+;;;;
InChIKeyDDGMCGRIMNPCIV-GTEPZIGGSA-N
MW1450.12 g/mol
LogP14.03
Rot. Bonds74

About tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)

tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate) (PubChem CID 174523297) has the molecular formula C84H156Na4O12+4 and a molecular weight of 1450.12 g/mol. Its IUPAC name is tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate).

Molecular Properties

Compound Nametetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
PubChem CID174523297
Molecular FormulaC84H156Na4O12+4
Molecular Weight1450.12 g/mol
Exact Mass1449.12
IUPAC Nametetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)/C=C/C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C40H76O4.C4H4O4.4Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;;/h2*35-36H,3-34,37-38H2,1-2H3;1-2H,(H,5,6)(H,7,8);;;;/q;;;4*+1/b2*36-35+;2-1+;;;;
InChIKeyDDGMCGRIMNPCIV-GTEPZIGGSA-N
XLogP14.03
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds74
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.12
LogP ≤ 514.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-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

sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
CID 174686374
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)?
The IUPAC name of tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate) (CID 174523297) is tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate).
What is the SMILES notation for tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)?
The canonical SMILES for tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate) is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)/C=C/C(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)?
The InChIKey is DDGMCGRIMNPCIV-GTEPZIGGSA-N. The full InChI is InChI=1S/2C40H76O4.C4H4O4.4Na/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;;/h2*35-36H,3-34,37-38H2,1-2H3;1-2H,(H,5,6)(H,7,8);;;;/q;;;4*+1/b2*36-35+;2-1+;;;;.
What are the key properties of tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)?
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate) has a molecular weight of 1450.12 g/mol, XLogP of 14.03, 74 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate) is sourced from PubChem (CID 174523297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).