disodium;octan-3-yl phosphate

C8H17Na2O4P — CID 87948378

IUPACdisodium;octan-3-yl phosphate
SMILESCCCCCC(CC)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H19O4P.2Na/c1-3-5-6-7-8(4-2)12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H2,9,10,11);;/q;2*+1/p-2
InChIKeyOLFPSRXCGLWANQ-UHFFFAOYSA-L
MW254.17 g/mol
LogP-4.80
Rot. Bonds7

About disodium;octan-3-yl phosphate

disodium;octan-3-yl phosphate (PubChem CID 87948378) has the molecular formula C8H17Na2O4P and a molecular weight of 254.17 g/mol. Its IUPAC name is disodium;octan-3-yl phosphate.

Molecular Properties

Compound Namedisodium;octan-3-yl phosphate
PubChem CID87948378
Molecular FormulaC8H17Na2O4P
Molecular Weight254.17 g/mol
Exact Mass254.07
IUPAC Namedisodium;octan-3-yl phosphate
SMILESCCCCCC(CC)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H19O4P.2Na/c1-3-5-6-7-8(4-2)12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H2,9,10,11);;/q;2*+1/p-2
InChIKeyOLFPSRXCGLWANQ-UHFFFAOYSA-L
XLogP-4.80
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-4.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trioctan-3-yl phosphate
CID 22497520
copper;octan-3-yl dihydrogen phosphate
CID 174493101
didecan-3-yl hydrogen phosphate
CID 22497654
3-[methoxy(methyl)phosphoryl]oxyoctane
CID 170850834
12-phosphonatooxyoctadecanoate
CID 91666446
nonadecan-2-yl phosphate
CID 21219886
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
dipotassium;tridecan-2-yl phosphate
CID 139671549
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
triheptatriacontan-19-yl phosphate
CID 87670645
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588

Frequently Asked Questions

What is the IUPAC name of disodium;octan-3-yl phosphate?
The IUPAC name of disodium;octan-3-yl phosphate (CID 87948378) is disodium;octan-3-yl phosphate.
What is the SMILES notation for disodium;octan-3-yl phosphate?
The canonical SMILES for disodium;octan-3-yl phosphate is CCCCCC(CC)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;octan-3-yl phosphate?
The InChIKey is OLFPSRXCGLWANQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H19O4P.2Na/c1-3-5-6-7-8(4-2)12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H2,9,10,11);;/q;2*+1/p-2.
What are the key properties of disodium;octan-3-yl phosphate?
disodium;octan-3-yl phosphate has a molecular weight of 254.17 g/mol, XLogP of -4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;octan-3-yl phosphate is sourced from PubChem (CID 87948378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).