sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate

C7H14NaO7P — CID 157078576

IUPACsodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate
SMILESC=CC(=O)OCCCC[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C7H11O3.Na.H3O4P/c1-2-7(9)10-6-4-3-5-8;;1-5(2,3)4/h2H,1,3-6H2;;(H3,1,2,3,4)/q-1;+1;
InChIKeyQMAXTOJEYXYJSE-UHFFFAOYSA-N
MW264.15 g/mol
LogP-4.07
Rot. Bonds5

About sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate

sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate (PubChem CID 157078576) has the molecular formula C7H14NaO7P and a molecular weight of 264.15 g/mol. Its IUPAC name is sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate.

Molecular Properties

Compound Namesodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate
PubChem CID157078576
Molecular FormulaC7H14NaO7P
Molecular Weight264.15 g/mol
Exact Mass264.04
IUPAC Namesodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate
SMILESC=CC(=O)OCCCC[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C7H11O3.Na.H3O4P/c1-2-7(9)10-6-4-3-5-8;;1-5(2,3)4/h2H,1,3-6H2;;(H3,1,2,3,4)/q-1;+1;
InChIKeyQMAXTOJEYXYJSE-UHFFFAOYSA-N
XLogP-4.07
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 5-4.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
4-methoxybutyl prop-2-enoate
CID 22321356
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
phosphoric acid;3-trimethoxysilylpropyl prop-2-enoate
CID 174981814
4-prop-2-enylperoxybutyl prop-2-enoate
CID 20675769
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835
3-phosphonoperoxypropyl prop-2-enoate
CID 175459506
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid
CID 139843854
octyl(6-prop-2-enoyloxyhexyl)phosphinic acid
CID 139843819

Frequently Asked Questions

What is the IUPAC name of sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate?
The IUPAC name of sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate (CID 157078576) is sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate.
What is the SMILES notation for sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate?
The canonical SMILES for sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate is C=CC(=O)OCCCC[O-].O=P(O)(O)O.[Na+].
What is the InChIKey of sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate?
The InChIKey is QMAXTOJEYXYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3.Na.H3O4P/c1-2-7(9)10-6-4-3-5-8;;1-5(2,3)4/h2H,1,3-6H2;;(H3,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate?
sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate has a molecular weight of 264.15 g/mol, XLogP of -4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;phosphoric acid;4-prop-2-enoyloxybutan-1-olate is sourced from PubChem (CID 157078576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).