sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate

C19H33NaO4 — CID 90661368

IUPACsodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
SMILESCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)O.[Na+]
InChIInChI=1S/C19H34O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21;/h3-15H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1/b17-16-;
InChIKeyXVPYUUXUJRBAFW-XYJRJTJESA-M
MW348.46 g/mol
LogP1.23
Rot. Bonds15

About sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate

sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate (PubChem CID 90661368) has the molecular formula C19H33NaO4 and a molecular weight of 348.46 g/mol. Its IUPAC name is sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate.

Molecular Properties

Compound Namesodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
PubChem CID90661368
Molecular FormulaC19H33NaO4
Molecular Weight348.46 g/mol
Exact Mass348.23
IUPAC Namesodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
SMILESCCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)O.[Na+]
InChIInChI=1S/C19H34O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21;/h3-15H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1/b17-16-;
InChIKeyXVPYUUXUJRBAFW-XYJRJTJESA-M
XLogP1.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.23
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 (2Z)-2-(1-carboxyethylidene)hexadecanoate 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-methyl-3-pentadecylbut-2-enedioate
CID 71508382
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
sodium;octadecanoic acid;acetate
CID 174431188
sodium;acetic acid;dodecanoate
CID 162049902
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
potassium;sodium;bis(tetradecanoate)
CID 158769581
2-butan-2-ylideneoctanoic acid
CID 173391437

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate?
The IUPAC name of sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate (CID 90661368) is sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate.
What is the SMILES notation for sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate?
The canonical SMILES for sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate is CCCCCCCCCCCCCC/C(C(=O)[O-])=C(\C)C(=O)O.[Na+].
What is the InChIKey of sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate?
The InChIKey is XVPYUUXUJRBAFW-XYJRJTJESA-M. The full InChI is InChI=1S/C19H34O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21;/h3-15H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1/b17-16-;.
What are the key properties of sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate?
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate has a molecular weight of 348.46 g/mol, XLogP of 1.23, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate is sourced from PubChem (CID 90661368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).