sodium;butanedioic acid;dioctylphosphane;hydride

C20H42NaO4P — CID 175055356

IUPACsodium;butanedioic acid;dioctylphosphane;hydride
SMILESCCCCCCCCPCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H35P.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h17H,3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyBIFZNDQBQKMASK-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.44
Rot. Bonds17

About sodium;butanedioic acid;dioctylphosphane;hydride

sodium;butanedioic acid;dioctylphosphane;hydride (PubChem CID 175055356) has the molecular formula C20H42NaO4P and a molecular weight of 400.52 g/mol. Its IUPAC name is sodium;butanedioic acid;dioctylphosphane;hydride.

Molecular Properties

Compound Namesodium;butanedioic acid;dioctylphosphane;hydride
PubChem CID175055356
Molecular FormulaC20H42NaO4P
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Namesodium;butanedioic acid;dioctylphosphane;hydride
SMILESCCCCCCCCPCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H35P.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h17H,3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyBIFZNDQBQKMASK-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

bis(butanedioic acid);decane
CID 159628544
sodium;dodecanoic acid;hydride
CID 173060618
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
disodium;hydride;tetradecanoic acid
CID 175149200
disodium;hydride;icosanoic acid
CID 175560905
disodium;hexadecanoic acid;hydride;hydrate
CID 174056425
sodium;hydride;octanoic acid;selane
CID 174677652
barium(2+);hydride;tridecanoic acid
CID 174792677
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;bis(octanoic acid)
CID 174951959

Frequently Asked Questions

What is the IUPAC name of sodium;butanedioic acid;dioctylphosphane;hydride?
The IUPAC name of sodium;butanedioic acid;dioctylphosphane;hydride (CID 175055356) is sodium;butanedioic acid;dioctylphosphane;hydride.
What is the SMILES notation for sodium;butanedioic acid;dioctylphosphane;hydride?
The canonical SMILES for sodium;butanedioic acid;dioctylphosphane;hydride is CCCCCCCCPCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;butanedioic acid;dioctylphosphane;hydride?
The InChIKey is BIFZNDQBQKMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35P.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h17H,3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1.
What are the key properties of sodium;butanedioic acid;dioctylphosphane;hydride?
sodium;butanedioic acid;dioctylphosphane;hydride has a molecular weight of 400.52 g/mol, XLogP of 3.44, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanedioic acid;dioctylphosphane;hydride is sourced from PubChem (CID 175055356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).