lithium;sodium;2-octan-3-yl-2-octylpropanedioate

C19H34LiNaO4 — CID 139412058

IUPAClithium;sodium;2-octan-3-yl-2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(CC)CCCCC.[Li+].[Na+]
InChIInChI=1S/C19H36O4.Li.Na/c1-4-7-9-10-11-13-15-19(17(20)21,18(22)23)16(6-3)14-12-8-5-2;;/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyVWQMWLZPJAGWRN-UHFFFAOYSA-L
MW356.41 g/mol
LogP-3.16
Rot. Bonds15

About lithium;sodium;2-octan-3-yl-2-octylpropanedioate

lithium;sodium;2-octan-3-yl-2-octylpropanedioate (PubChem CID 139412058) has the molecular formula C19H34LiNaO4 and a molecular weight of 356.41 g/mol. Its IUPAC name is lithium;sodium;2-octan-3-yl-2-octylpropanedioate.

Molecular Properties

Compound Namelithium;sodium;2-octan-3-yl-2-octylpropanedioate
PubChem CID139412058
Molecular FormulaC19H34LiNaO4
Molecular Weight356.41 g/mol
Exact Mass356.25
IUPAC Namelithium;sodium;2-octan-3-yl-2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(CC)CCCCC.[Li+].[Na+]
InChIInChI=1S/C19H36O4.Li.Na/c1-4-7-9-10-11-13-15-19(17(20)21,18(22)23)16(6-3)14-12-8-5-2;;/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyVWQMWLZPJAGWRN-UHFFFAOYSA-L
XLogP-3.16
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 5-3.16
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

lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
CID 174968541
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
lithium 2-ethyloctanoate
CID 155386691
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
CID 153423862

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-octan-3-yl-2-octylpropanedioate?
The IUPAC name of lithium;sodium;2-octan-3-yl-2-octylpropanedioate (CID 139412058) is lithium;sodium;2-octan-3-yl-2-octylpropanedioate.
What is the SMILES notation for lithium;sodium;2-octan-3-yl-2-octylpropanedioate?
The canonical SMILES for lithium;sodium;2-octan-3-yl-2-octylpropanedioate is CCCCCCCCC(C(=O)[O-])(C(=O)[O-])C(CC)CCCCC.[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-octan-3-yl-2-octylpropanedioate?
The InChIKey is VWQMWLZPJAGWRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H36O4.Li.Na/c1-4-7-9-10-11-13-15-19(17(20)21,18(22)23)16(6-3)14-12-8-5-2;;/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2-octan-3-yl-2-octylpropanedioate?
lithium;sodium;2-octan-3-yl-2-octylpropanedioate has a molecular weight of 356.41 g/mol, XLogP of -3.16, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-octan-3-yl-2-octylpropanedioate is sourced from PubChem (CID 139412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).