2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate

C22H43O4PS — CID 88720639

IUPAC2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate
SMILESC=C=CC(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-22(18-4-2)20-26-27(23,24)25/h18,22H,2-3,5-17,19-21H2,1H3,(H2,23,24,25)
InChIKeyVMAYHSGCWPTPEX-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.27
Rot. Bonds21

About 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate

2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate (PubChem CID 88720639) has the molecular formula C22H43O4PS and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate
PubChem CID88720639
Molecular FormulaC22H43O4PS
Molecular Weight434.62 g/mol
Exact Mass434.26
IUPAC Name2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate
SMILESC=C=CC(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-22(18-4-2)20-26-27(23,24)25/h18,22H,2-3,5-17,19-21H2,1H3,(H2,23,24,25)
InChIKeyVMAYHSGCWPTPEX-UHFFFAOYSA-N
XLogP7.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
CID 88720402
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
CID 88742053
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
CID 88507751

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate?
The IUPAC name of 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate (CID 88720639) is 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate is C=C=CC(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate?
The InChIKey is VMAYHSGCWPTPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-22(18-4-2)20-26-27(23,24)25/h18,22H,2-3,5-17,19-21H2,1H3,(H2,23,24,25).
What are the key properties of 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate?
2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate has a molecular weight of 434.62 g/mol, XLogP of 7.27, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate is sourced from PubChem (CID 88720639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).