3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid

C23H49O6PS — CID 173425015

IUPAC3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCSCC(=COC)CO.O=P(O)(O)O
InChIInChI=1S/C23H46O2S.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-23(20-24)21-25-2;1-5(2,3)4/h21,24H,3-20,22H2,1-2H3;(H3,1,2,3,4)
InChIKeyYUFIHNRKCNXBGM-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.58
Rot. Bonds21

About 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid

3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid (PubChem CID 173425015) has the molecular formula C23H49O6PS and a molecular weight of 484.68 g/mol. Its IUPAC name is 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid.

Molecular Properties

Compound Name3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
PubChem CID173425015
Molecular FormulaC23H49O6PS
Molecular Weight484.68 g/mol
Exact Mass484.30
IUPAC Name3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCSCC(=COC)CO.O=P(O)(O)O
InChIInChI=1S/C23H46O2S.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-23(20-24)21-25-2;1-5(2,3)4/h21,24H,3-20,22H2,1-2H3;(H3,1,2,3,4)
InChIKeyYUFIHNRKCNXBGM-UHFFFAOYSA-N
XLogP6.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid?
The IUPAC name of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid (CID 173425015) is 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid.
What is the SMILES notation for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid?
The canonical SMILES for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid is CCCCCCCCCCCCCCCCCCSCC(=COC)CO.O=P(O)(O)O.
What is the InChIKey of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid?
The InChIKey is YUFIHNRKCNXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2S.H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22-23(20-24)21-25-2;1-5(2,3)4/h21,24H,3-20,22H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid?
3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid has a molecular weight of 484.68 g/mol, XLogP of 6.58, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid is sourced from PubChem (CID 173425015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).