disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol

C8H15Na2O4P — CID 155542514

IUPACdisodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol
SMILESC/C(=C\CCCCP(=O)([O-])[O-])CO.[Na+].[Na+]
InChIInChI=1S/C8H17O4P.2Na/c1-8(7-9)5-3-2-4-6-13(10,11)12;;/h5,9H,2-4,6-7H2,1H3,(H2,10,11,12);;/q;2*+1/p-2/b8-5+;;
InChIKeyYPQAMEGGXSMQCL-RMZRELHQSA-L
MW252.16 g/mol
LogP-5.98
Rot. Bonds6

About disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol

disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol (PubChem CID 155542514) has the molecular formula C8H15Na2O4P and a molecular weight of 252.16 g/mol. Its IUPAC name is disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol.

Molecular Properties

Compound Namedisodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol
PubChem CID155542514
Molecular FormulaC8H15Na2O4P
Molecular Weight252.16 g/mol
Exact Mass252.05
IUPAC Namedisodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol
SMILESC/C(=C\CCCCP(=O)([O-])[O-])CO.[Na+].[Na+]
InChIInChI=1S/C8H17O4P.2Na/c1-8(7-9)5-3-2-4-6-13(10,11)12;;/h5,9H,2-4,6-7H2,1H3,(H2,10,11,12);;/q;2*+1/p-2/b8-5+;;
InChIKeyYPQAMEGGXSMQCL-RMZRELHQSA-L
XLogP-5.98
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 5-5.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155546594
5-dimethoxyphosphoryl-2-methylpent-2-en-1-ol
CID 145233520
[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphinate
CID 172675748
trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate
CID 59422590
dipotassium;[(Z)-octadec-9-enyl]-dioxido-oxo-λ5-phosphane
CID 6454180
2-methylocta-2,6-diene-1,8-diol
CID 57284516
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 172578385
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
(E)-5-chloro-2-methylpent-2-en-1-ol
CID 11094667
5-bromo-2-methylpent-2-en-1-ol
CID 54337181
(E)-5-bromo-2-methylpent-2-en-1-ol
CID 15258521

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol?
The IUPAC name of disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol (CID 155542514) is disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol.
What is the SMILES notation for disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol?
The canonical SMILES for disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol is C/C(=C\CCCCP(=O)([O-])[O-])CO.[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol?
The InChIKey is YPQAMEGGXSMQCL-RMZRELHQSA-L. The full InChI is InChI=1S/C8H17O4P.2Na/c1-8(7-9)5-3-2-4-6-13(10,11)12;;/h5,9H,2-4,6-7H2,1H3,(H2,10,11,12);;/q;2*+1/p-2/b8-5+;;.
What are the key properties of disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol?
disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol has a molecular weight of 252.16 g/mol, XLogP of -5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol is sourced from PubChem (CID 155542514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).