sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

C20H40NaO5P — CID 174886667

IUPACsodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[H-].[Na+]
InChIInChI=1S/C20H39O5P.Na.H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)25-26(22,23)24;;/h15-18H,6-14H2,1-5H3,(H2,22,23,24);;/q;+1;-1/b19-15+;;/t17-,18-;;/m1../s1
InChIKeyUKNYUYZNXAOUPY-MVMUQCOPSA-N
MW414.50 g/mol
LogP3.12
Rot. Bonds14

About sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 174886667) has the molecular formula C20H40NaO5P and a molecular weight of 414.50 g/mol. Its IUPAC name is sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Namesodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID174886667
Molecular FormulaC20H40NaO5P
Molecular Weight414.50 g/mol
Exact Mass414.25
IUPAC Namesodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[H-].[Na+]
InChIInChI=1S/C20H39O5P.Na.H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)25-26(22,23)24;;/h15-18H,6-14H2,1-5H3,(H2,22,23,24);;/q;+1;-1/b19-15+;;/t17-,18-;;/m1../s1
InChIKeyUKNYUYZNXAOUPY-MVMUQCOPSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174745007
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate (CID 174886667) is sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate is C/C(=C\C(=O)OP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is UKNYUYZNXAOUPY-MVMUQCOPSA-N. The full InChI is InChI=1S/C20H39O5P.Na.H/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)25-26(22,23)24;;/h15-18H,6-14H2,1-5H3,(H2,22,23,24);;/q;+1;-1/b19-15+;;/t17-,18-;;/m1../s1.
What are the key properties of sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 174886667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).