bis-(1-Carboxyethyl stearate)magnesium

C42H80MgO8 — CID 118856435

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Mg]
InChIInChI=1S/2C21H40O4.Mg/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h2*19H,3-18H2,1-2H3,(H,23,24);
InChIKeyUZWZDTQFQUOCEE-UHFFFAOYSA-N
MW737.40 g/mol
LogP12.15
Rot. Bonds36

About bis-(1-Carboxyethyl stearate)magnesium

bis-(1-Carboxyethyl stearate)magnesium (PubChem CID 118856435) has the molecular formula C42H80MgO8 and a molecular weight of 737.40 g/mol.

Molecular Properties

Compound Namebis-(1-Carboxyethyl stearate)magnesium
PubChem CID118856435
Molecular FormulaC42H80MgO8
Molecular Weight737.40 g/mol
Exact Mass736.57
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Mg]
InChIInChI=1S/2C21H40O4.Mg/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h2*19H,3-18H2,1-2H3,(H,23,24);
InChIKeyUZWZDTQFQUOCEE-UHFFFAOYSA-N
XLogP12.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.40
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium stearoyllactate
CID 87913841
CID 172683559
CID 172683559
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of bis-(1-Carboxyethyl stearate)magnesium?
The IUPAC name of bis-(1-Carboxyethyl stearate)magnesium (CID 118856435) is not available.
What is the SMILES notation for bis-(1-Carboxyethyl stearate)magnesium?
The canonical SMILES for bis-(1-Carboxyethyl stearate)magnesium is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Mg].
What is the InChIKey of bis-(1-Carboxyethyl stearate)magnesium?
The InChIKey is UZWZDTQFQUOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H40O4.Mg/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h2*19H,3-18H2,1-2H3,(H,23,24);.
What are the key properties of bis-(1-Carboxyethyl stearate)magnesium?
bis-(1-Carboxyethyl stearate)magnesium has a molecular weight of 737.40 g/mol, XLogP of 12.15, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis-(1-Carboxyethyl stearate)magnesium is sourced from PubChem (CID 118856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).