disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate

C8H14ClNa2O6P — CID 58819365

IUPACdisodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate
SMILESCCC(C)(Cl)C(=O)OCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H16ClO6P.2Na/c1-3-8(2,9)7(10)14-5-4-6-15-16(11,12)13;;/h3-6H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyYAFFKKNFNFPJBL-UHFFFAOYSA-L
MW318.60 g/mol
LogP-5.82
Rot. Bonds7

About disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate

disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate (PubChem CID 58819365) has the molecular formula C8H14ClNa2O6P and a molecular weight of 318.60 g/mol. Its IUPAC name is disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate.

Molecular Properties

Compound Namedisodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate
PubChem CID58819365
Molecular FormulaC8H14ClNa2O6P
Molecular Weight318.60 g/mol
Exact Mass318.00
IUPAC Namedisodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate
SMILESCCC(C)(Cl)C(=O)OCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H16ClO6P.2Na/c1-3-8(2,9)7(10)14-5-4-6-15-16(11,12)13;;/h3-6H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2
InChIKeyYAFFKKNFNFPJBL-UHFFFAOYSA-L
XLogP-5.82
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 5-5.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 160738261
CID 160738261
butyl phosphate;titanium(2+)
CID 141032733
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
hexyl 3,3,3-trichloro-2,2-dimethylpropanoate
CID 15001330
propyl phosphate;bis(tetramethylphosphanium)
CID 87474534
calcium dotriacontyl phosphate
CID 164901019
dilithium;tetradecyl phosphate
CID 139820221
bis(neodymium(3+));octyl phosphate
CID 141387677
dipotassium;octadecyl phosphate
CID 20511704
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811

Frequently Asked Questions

What is the IUPAC name of disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate?
The IUPAC name of disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate (CID 58819365) is disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate.
What is the SMILES notation for disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate?
The canonical SMILES for disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate is CCC(C)(Cl)C(=O)OCCCOP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate?
The InChIKey is YAFFKKNFNFPJBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H16ClO6P.2Na/c1-3-8(2,9)7(10)14-5-4-6-15-16(11,12)13;;/h3-6H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate?
disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate has a molecular weight of 318.60 g/mol, XLogP of -5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(2-chloro-2-methylbutanoyl)oxypropyl phosphate is sourced from PubChem (CID 58819365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).