sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate

C9H14NaO7P — CID 175328136

IUPACsodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate
SMILESC=C(C)C(=O)C(C)OP(=O)(O)O.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C6H11O5P.C3H4O2.Na/c1-4(2)6(7)5(3)11-12(8,9)10;1-2-3(4)5;/h5H,1H2,2-3H3,(H2,8,9,10);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyMWGAWTTYLBELRN-UHFFFAOYSA-M
MW288.17 g/mol
LogP-3.44
Rot. Bonds5

About sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate

sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate (PubChem CID 175328136) has the molecular formula C9H14NaO7P and a molecular weight of 288.17 g/mol. Its IUPAC name is sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate.

Molecular Properties

Compound Namesodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate
PubChem CID175328136
Molecular FormulaC9H14NaO7P
Molecular Weight288.17 g/mol
Exact Mass288.04
IUPAC Namesodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate
SMILESC=C(C)C(=O)C(C)OP(=O)(O)O.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C6H11O5P.C3H4O2.Na/c1-4(2)6(7)5(3)11-12(8,9)10;1-2-3(4)5;/h5H,1H2,2-3H3,(H2,8,9,10);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyMWGAWTTYLBELRN-UHFFFAOYSA-M
XLogP-3.44
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
dizinc;bis(2-methylprop-2-enoate);bis(prop-2-enoate)
CID 157058574
tetralithium;ethenyl-dioxido-oxo-λ5-phosphane;2-methylprop-2-enoate;prop-2-enoate
CID 142698046
methyl 2-methylprop-2-enoate;tetrakis(prop-2-enoate);silicon(4+)
CID 157143230
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
CID 87670919
2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene
CID 157278804
1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
CID 87968410
prop-2-enoate;tin(4+)
CID 22321076
europium(2+);bis(prop-2-enoate)
CID 19816716
cobalt(2+);prop-2-enoate
CID 22476955

Frequently Asked Questions

What is the IUPAC name of sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate?
The IUPAC name of sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate (CID 175328136) is sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate.
What is the SMILES notation for sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate?
The canonical SMILES for sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate is C=C(C)C(=O)C(C)OP(=O)(O)O.C=CC(=O)[O-].[Na+].
What is the InChIKey of sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate?
The InChIKey is MWGAWTTYLBELRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O5P.C3H4O2.Na/c1-4(2)6(7)5(3)11-12(8,9)10;1-2-3(4)5;/h5H,1H2,2-3H3,(H2,8,9,10);2H,1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate?
sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate has a molecular weight of 288.17 g/mol, XLogP of -3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate is sourced from PubChem (CID 175328136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).