sodium (E)-4-dodecoxy-4-oxobut-2-enoate

C16H27NaO4 — CID 23706298

IUPACsodium (E)-4-dodecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C16H28O4.Na/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/p-1/b13-12+;
InChIKeyWOSBSWKAYVDFBJ-UEIGIMKUSA-M
MW306.38 g/mol
LogP-0.24
Rot. Bonds13

About sodium (E)-4-dodecoxy-4-oxobut-2-enoate

sodium (E)-4-dodecoxy-4-oxobut-2-enoate (PubChem CID 23706298) has the molecular formula C16H27NaO4 and a molecular weight of 306.38 g/mol. Its IUPAC name is sodium (E)-4-dodecoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-dodecoxy-4-oxobut-2-enoate
PubChem CID23706298
Molecular FormulaC16H27NaO4
Molecular Weight306.38 g/mol
Exact Mass306.18
IUPAC Namesodium (E)-4-dodecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C16H28O4.Na/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/p-1/b13-12+;
InChIKeyWOSBSWKAYVDFBJ-UEIGIMKUSA-M
XLogP-0.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
diundecyl (Z)-but-2-enedioate
CID 5354455
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
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-dodecoxy-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-4-dodecoxy-4-oxobut-2-enoate (CID 23706298) is sodium (E)-4-dodecoxy-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-dodecoxy-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-dodecoxy-4-oxobut-2-enoate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-dodecoxy-4-oxobut-2-enoate?
The InChIKey is WOSBSWKAYVDFBJ-UEIGIMKUSA-M. The full InChI is InChI=1S/C16H28O4.Na/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/p-1/b13-12+;.
What are the key properties of sodium (E)-4-dodecoxy-4-oxobut-2-enoate?
sodium (E)-4-dodecoxy-4-oxobut-2-enoate has a molecular weight of 306.38 g/mol, XLogP of -0.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-dodecoxy-4-oxobut-2-enoate is sourced from PubChem (CID 23706298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).