sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride

C16H29NaO4 — CID 173139004

IUPACsodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H28O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h12-13H,2-11,14H2,1H3,(H,17,18);;/q;+1;-1/b13-12+;;
InChIKeyAQSOCKWXPXZODQ-HPAIREQNSA-N
MW308.39 g/mol
LogP1.21
Rot. Bonds13

About sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride

sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride (PubChem CID 173139004) has the molecular formula C16H29NaO4 and a molecular weight of 308.39 g/mol. Its IUPAC name is sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride.

Molecular Properties

Compound Namesodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
PubChem CID173139004
Molecular FormulaC16H29NaO4
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Namesodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H28O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h12-13H,2-11,14H2,1H3,(H,17,18);;/q;+1;-1/b13-12+;;
InChIKeyAQSOCKWXPXZODQ-HPAIREQNSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride 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

tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
CID 174686374
magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid
CID 173015394
didodecyl (Z)-but-2-enedioate
CID 5354846
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

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride?
The IUPAC name of sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride (CID 173139004) is sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride.
What is the SMILES notation for sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride?
The canonical SMILES for sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride is CCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride?
The InChIKey is AQSOCKWXPXZODQ-HPAIREQNSA-N. The full InChI is InChI=1S/C16H28O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h12-13H,2-11,14H2,1H3,(H,17,18);;/q;+1;-1/b13-12+;;.
What are the key properties of sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride?
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride has a molecular weight of 308.39 g/mol, XLogP of 1.21, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride is sourced from PubChem (CID 173139004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).