disodium;2-methylhexan-2-yl phosphate

C7H15Na2O4P — CID 172708640

IUPACdisodium;2-methylhexan-2-yl phosphate
SMILESCCCCC(C)(C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H17O4P.2Na/c1-4-5-6-7(2,3)11-12(8,9)10;;/h4-6H2,1-3H3,(H2,8,9,10);;/q;2*+1/p-2
InChIKeyDYCOUMPGYZQRSE-UHFFFAOYSA-L
MW240.15 g/mol
LogP-5.19
Rot. Bonds5

About disodium;2-methylhexan-2-yl phosphate

disodium;2-methylhexan-2-yl phosphate (PubChem CID 172708640) has the molecular formula C7H15Na2O4P and a molecular weight of 240.15 g/mol. Its IUPAC name is disodium;2-methylhexan-2-yl phosphate.

Molecular Properties

Compound Namedisodium;2-methylhexan-2-yl phosphate
PubChem CID172708640
Molecular FormulaC7H15Na2O4P
Molecular Weight240.15 g/mol
Exact Mass240.05
IUPAC Namedisodium;2-methylhexan-2-yl phosphate
SMILESCCCCC(C)(C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H17O4P.2Na/c1-4-5-6-7(2,3)11-12(8,9)10;;/h4-6H2,1-3H3,(H2,8,9,10);;/q;2*+1/p-2
InChIKeyDYCOUMPGYZQRSE-UHFFFAOYSA-L
XLogP-5.19
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 5-5.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylheptan-2-yl phosphate
CID 58871450
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
CID 172720905
CID 172720905
diazanium;tert-butyl phosphate
CID 121268914
sodium;boranuide;1-dibutylphosphorylbutane
CID 174755503
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
calcium tetradecyl phosphate
CID 172742428
calcium dotriacontyl phosphate
CID 164901019
calcium;sodium;pentadecyl phosphate
CID 172731404
calcium hexadecyl phosphate
CID 15662538
2-methyl-2-propoxyhexane
CID 91043348
dibutyl 5-propylnonan-5-yl phosphate
CID 174698819

Frequently Asked Questions

What is the IUPAC name of disodium;2-methylhexan-2-yl phosphate?
The IUPAC name of disodium;2-methylhexan-2-yl phosphate (CID 172708640) is disodium;2-methylhexan-2-yl phosphate.
What is the SMILES notation for disodium;2-methylhexan-2-yl phosphate?
The canonical SMILES for disodium;2-methylhexan-2-yl phosphate is CCCCC(C)(C)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methylhexan-2-yl phosphate?
The InChIKey is DYCOUMPGYZQRSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H17O4P.2Na/c1-4-5-6-7(2,3)11-12(8,9)10;;/h4-6H2,1-3H3,(H2,8,9,10);;/q;2*+1/p-2.
What are the key properties of disodium;2-methylhexan-2-yl phosphate?
disodium;2-methylhexan-2-yl phosphate has a molecular weight of 240.15 g/mol, XLogP of -5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methylhexan-2-yl phosphate is sourced from PubChem (CID 172708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).