3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol

C23H46O2S — CID 54165827

IUPAC3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(=COC)CO
InChIInChI=1S/C23H46O2S/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/h21,24H,3-20,22H2,1-2H3
InChIKeyOROIWAGHGWIMPC-UHFFFAOYSA-N
MW386.69 g/mol
LogP7.50
Rot. Bonds21

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

3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol (PubChem CID 54165827) has the molecular formula C23H46O2S and a molecular weight of 386.69 g/mol. Its IUPAC name is 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
PubChem CID54165827
Molecular FormulaC23H46O2S
Molecular Weight386.69 g/mol
Exact Mass386.32
IUPAC Name3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(=COC)CO
InChIInChI=1S/C23H46O2S/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/h21,24H,3-20,22H2,1-2H3
InChIKeyOROIWAGHGWIMPC-UHFFFAOYSA-N
XLogP7.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Hexadecylsulfanylmethyl)prop-2-en-1-ol
CID 11131289
2-Methylene-3-octadecylthiopropan-1-ol
CID 20462167
2-(Hexadecylsulfanylmethyl)but-2-en-1-ol
CID 53748883
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
CID 88719867
(Z)-3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 88720560
3-Methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 173425015
(Z)-3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
CID 88720561
2-(Hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
CID 88720641

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol?
The IUPAC name of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol (CID 54165827) is 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol.
What is the SMILES notation for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol?
The canonical SMILES for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol is CCCCCCCCCCCCCCCCCCSCC(=COC)CO.
What is the InChIKey of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol?
The InChIKey is OROIWAGHGWIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2S/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/h21,24H,3-20,22H2,1-2H3.
What are the key properties of 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol?
3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol has a molecular weight of 386.69 g/mol, XLogP of 7.50, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol is sourced from PubChem (CID 54165827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).