disodium;2-dibutylphosphorylbutanedioate

C12H21Na2O5P — CID 142759821

IUPACdisodium;2-dibutylphosphorylbutanedioate
SMILESCCCCP(=O)(CCCC)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H23O5P.2Na/c1-3-5-7-18(17,8-6-4-2)10(12(15)16)9-11(13)14;;/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyQXKWXWGCESZBOR-UHFFFAOYSA-L
MW322.25 g/mol
LogP-5.78
Rot. Bonds10

About disodium;2-dibutylphosphorylbutanedioate

disodium;2-dibutylphosphorylbutanedioate (PubChem CID 142759821) has the molecular formula C12H21Na2O5P and a molecular weight of 322.25 g/mol. Its IUPAC name is disodium;2-dibutylphosphorylbutanedioate.

Molecular Properties

Compound Namedisodium;2-dibutylphosphorylbutanedioate
PubChem CID142759821
Molecular FormulaC12H21Na2O5P
Molecular Weight322.25 g/mol
Exact Mass322.09
IUPAC Namedisodium;2-dibutylphosphorylbutanedioate
SMILESCCCCP(=O)(CCCC)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H23O5P.2Na/c1-3-5-7-18(17,8-6-4-2)10(12(15)16)9-11(13)14;;/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyQXKWXWGCESZBOR-UHFFFAOYSA-L
XLogP-5.78
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 5-5.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc 2-phosphonobutanedioate
CID 161140097
ethyl 2-dihexylphosphorylbutanoate
CID 141185497
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
potassium 3-carboxyheptanoate
CID 102118519
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
CID 88635824
disodium;2-(dodecylamino)butanedioate
CID 101484002
butyl(methyl)phosphinic acid
CID 10909622
tris(pentanoate);rhodium(3+)
CID 51036063
barium(2+);bis(pentanoate)
CID 14619942
gold(3+);tris(pentanoate)
CID 157094863
iodanium pentanoate
CID 87769963
gallium tris(pentanoate)
CID 173230335

Frequently Asked Questions

What is the IUPAC name of disodium;2-dibutylphosphorylbutanedioate?
The IUPAC name of disodium;2-dibutylphosphorylbutanedioate (CID 142759821) is disodium;2-dibutylphosphorylbutanedioate.
What is the SMILES notation for disodium;2-dibutylphosphorylbutanedioate?
The canonical SMILES for disodium;2-dibutylphosphorylbutanedioate is CCCCP(=O)(CCCC)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-dibutylphosphorylbutanedioate?
The InChIKey is QXKWXWGCESZBOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H23O5P.2Na/c1-3-5-7-18(17,8-6-4-2)10(12(15)16)9-11(13)14;;/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-dibutylphosphorylbutanedioate?
disodium;2-dibutylphosphorylbutanedioate has a molecular weight of 322.25 g/mol, XLogP of -5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dibutylphosphorylbutanedioate is sourced from PubChem (CID 142759821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).