magnesium 2-(2-pentyltetradecyl)propanedioate

C22H40MgO4 — CID 175226063

IUPACmagnesium 2-(2-pentyltetradecyl)propanedioate
SMILESCCCCCCCCCCCCC(CCCCC)CC(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C22H42O4.Mg/c1-3-5-7-8-9-10-11-12-13-15-17-19(16-14-6-4-2)18-20(21(23)24)22(25)26;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2
InChIKeyZQLKAKXZNIKHKD-UHFFFAOYSA-L
MW392.86 g/mol
LogP3.62
Rot. Bonds19

About magnesium 2-(2-pentyltetradecyl)propanedioate

magnesium 2-(2-pentyltetradecyl)propanedioate (PubChem CID 175226063) has the molecular formula C22H40MgO4 and a molecular weight of 392.86 g/mol. Its IUPAC name is magnesium 2-(2-pentyltetradecyl)propanedioate.

Molecular Properties

Compound Namemagnesium 2-(2-pentyltetradecyl)propanedioate
PubChem CID175226063
Molecular FormulaC22H40MgO4
Molecular Weight392.86 g/mol
Exact Mass392.28
IUPAC Namemagnesium 2-(2-pentyltetradecyl)propanedioate
SMILESCCCCCCCCCCCCC(CCCCC)CC(C(=O)[O-])C(=O)[O-].[Mg+2]
InChIInChI=1S/C22H42O4.Mg/c1-3-5-7-8-9-10-11-12-13-15-17-19(16-14-6-4-2)18-20(21(23)24)22(25)26;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2
InChIKeyZQLKAKXZNIKHKD-UHFFFAOYSA-L
XLogP3.62
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium;hydride;2-(2-pentyltetradecyl)propanedioic acid
CID 174967520
2-(2-butyltetradecyl)propanedioic acid
CID 174968707
diazanium;2-hexadecylpropanedioate
CID 156776490
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
sodium;2-(2-heptyltetradecyl)propanedioic acid;hydride
CID 175226283
lithium;potassium;2-decylpropanedioate
CID 139411999
lithium;potassium;2-octylpropanedioate
CID 139411809
potassium;sodium;2-octylpropanedioate
CID 139411906
dilithium;2-pentylpropanedioate
CID 139411543
calcium;2-(2-butyldodecyl)propanedioic acid;hydride
CID 174967651

Frequently Asked Questions

What is the IUPAC name of magnesium 2-(2-pentyltetradecyl)propanedioate?
The IUPAC name of magnesium 2-(2-pentyltetradecyl)propanedioate (CID 175226063) is magnesium 2-(2-pentyltetradecyl)propanedioate.
What is the SMILES notation for magnesium 2-(2-pentyltetradecyl)propanedioate?
The canonical SMILES for magnesium 2-(2-pentyltetradecyl)propanedioate is CCCCCCCCCCCCC(CCCCC)CC(C(=O)[O-])C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-(2-pentyltetradecyl)propanedioate?
The InChIKey is ZQLKAKXZNIKHKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42O4.Mg/c1-3-5-7-8-9-10-11-12-13-15-17-19(16-14-6-4-2)18-20(21(23)24)22(25)26;/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2.
What are the key properties of magnesium 2-(2-pentyltetradecyl)propanedioate?
magnesium 2-(2-pentyltetradecyl)propanedioate has a molecular weight of 392.86 g/mol, XLogP of 3.62, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-(2-pentyltetradecyl)propanedioate is sourced from PubChem (CID 175226063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).