disodium;2-dodecyl-2-phosphobutanedioate

C16H27Na2O6P — CID 139629234

IUPACdisodium;2-dodecyl-2-phosphobutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])[P+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H29O6P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,23(21)22)13-14(17)18;;/h2-13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyHYBNTSHSJRJFAJ-UHFFFAOYSA-L
MW392.34 g/mol
LogP-4.96
Rot. Bonds15

About disodium;2-dodecyl-2-phosphobutanedioate

disodium;2-dodecyl-2-phosphobutanedioate (PubChem CID 139629234) has the molecular formula C16H27Na2O6P and a molecular weight of 392.34 g/mol. Its IUPAC name is disodium;2-dodecyl-2-phosphobutanedioate.

Molecular Properties

Compound Namedisodium;2-dodecyl-2-phosphobutanedioate
PubChem CID139629234
Molecular FormulaC16H27Na2O6P
Molecular Weight392.34 g/mol
Exact Mass392.13
IUPAC Namedisodium;2-dodecyl-2-phosphobutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])[P+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H29O6P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,23(21)22)13-14(17)18;;/h2-13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyHYBNTSHSJRJFAJ-UHFFFAOYSA-L
XLogP-4.96
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 5-4.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845
2-octyl-2-sulfobutanedioate
CID 19931599
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
CID 174870343
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581

Frequently Asked Questions

What is the IUPAC name of disodium;2-dodecyl-2-phosphobutanedioate?
The IUPAC name of disodium;2-dodecyl-2-phosphobutanedioate (CID 139629234) is disodium;2-dodecyl-2-phosphobutanedioate.
What is the SMILES notation for disodium;2-dodecyl-2-phosphobutanedioate?
The canonical SMILES for disodium;2-dodecyl-2-phosphobutanedioate is CCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])[P+](=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-dodecyl-2-phosphobutanedioate?
The InChIKey is HYBNTSHSJRJFAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H29O6P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(15(19)20,23(21)22)13-14(17)18;;/h2-13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;2-dodecyl-2-phosphobutanedioate?
disodium;2-dodecyl-2-phosphobutanedioate has a molecular weight of 392.34 g/mol, XLogP of -4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dodecyl-2-phosphobutanedioate is sourced from PubChem (CID 139629234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).