2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid

C22H45O5PS — CID 88720640

IUPAC2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid
SMILESCC=C=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C22H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2;1-5(2,3)4/h4,23H,3,5-17,19-21H2,1-2H3;(H3,1,2,3,4)
InChIKeyZZCLPKQIADRXRB-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.37
Rot. Bonds18

About 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid

2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid (PubChem CID 88720640) has the molecular formula C22H45O5PS and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid
PubChem CID88720640
Molecular FormulaC22H45O5PS
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Name2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid
SMILESCC=C=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C22H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2;1-5(2,3)4/h4,23H,3,5-17,19-21H2,1-2H3;(H3,1,2,3,4)
InChIKeyZZCLPKQIADRXRB-UHFFFAOYSA-N
XLogP6.37
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.37
H-Bond Donors ≤ 54
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

2-(Octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 20462315
2-(Hexadecylsulfanylmethyl)penta-3,4-dien-1-ol;phosphoric acid
CID 20462342
2-(Octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate
CID 88719467
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
CID 88719866
2-(Hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate
CID 88719868
(Z)-3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 88720560
2-(Hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
CID 173424852
3-Methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 173425015
2-(Hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
CID 88720641

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid?
The IUPAC name of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid (CID 88720640) is 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid is CC=C=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid?
The InChIKey is ZZCLPKQIADRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2;1-5(2,3)4/h4,23H,3,5-17,19-21H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid?
2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid has a molecular weight of 452.64 g/mol, XLogP of 6.37, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid is sourced from PubChem (CID 88720640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).