sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate

C19H33NaO4 — CID 88773220

IUPACsodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate
SMILESCCCCCCCCCCCCCC(=O)C=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C19H34O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)19(22)23-4-2;/h16,21H,3-15H2,1-2H3;/q;+1/p-1
InChIKeyUVIUABLEHDZQSC-UHFFFAOYSA-M
MW348.46 g/mol
LogP1.07
Rot. Bonds15

About sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate

sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate (PubChem CID 88773220) has the molecular formula C19H33NaO4 and a molecular weight of 348.46 g/mol. Its IUPAC name is sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate.

Molecular Properties

Compound Namesodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate
PubChem CID88773220
Molecular FormulaC19H33NaO4
Molecular Weight348.46 g/mol
Exact Mass348.23
IUPAC Namesodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate
SMILESCCCCCCCCCCCCCC(=O)C=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C19H34O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)19(22)23-4-2;/h16,21H,3-15H2,1-2H3;/q;+1/p-1
InChIKeyUVIUABLEHDZQSC-UHFFFAOYSA-M
XLogP1.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 59905018
CID 59905018
ethyl 2-oxoheptanoate
CID 11745091
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
ethyl 2-methylideneicosanoate
CID 22336431
ethyl 3-decyltridec-2-enoate
CID 170650468
(Z)-12-methylhenicos-11-en-10-one
CID 122379193
sodium;ethyl octadecanoate;hydride
CID 174731148
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate?
The IUPAC name of sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate (CID 88773220) is sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate.
What is the SMILES notation for sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate?
The canonical SMILES for sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate is CCCCCCCCCCCCCC(=O)C=C([O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate?
The InChIKey is UVIUABLEHDZQSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(20)16-18(21)19(22)23-4-2;/h16,21H,3-15H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate?
sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate has a molecular weight of 348.46 g/mol, XLogP of 1.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate is sourced from PubChem (CID 88773220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).