11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol

C19H22O2S — CID 10852775

IUPAC11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol
SMILESC=C(C#CCCCCOC)C(O)C#CCSc1ccccc1
InChIInChI=1S/C19H22O2S/c1-17(11-6-3-4-9-15-21-2)19(20)14-10-16-22-18-12-7-5-8-13-18/h5,7-8,12-13,19-20H,1,3-4,9,15-16H2,2H3
InChIKeyXOQZOSKQOIYYQE-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.52
Rot. Bonds7

About 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol

11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol (PubChem CID 10852775) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol.

Molecular Properties

Compound Name11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol
PubChem CID10852775
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol
SMILESC=C(C#CCCCCOC)C(O)C#CCSc1ccccc1
InChIInChI=1S/C19H22O2S/c1-17(11-6-3-4-9-15-21-2)19(20)14-10-16-22-18-12-7-5-8-13-18/h5,7-8,12-13,19-20H,1,3-4,9,15-16H2,2H3
InChIKeyXOQZOSKQOIYYQE-UHFFFAOYSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The IUPAC name of 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol (CID 10852775) is 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol.
What is the SMILES notation for 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The canonical SMILES for 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol is C=C(C#CCCCCOC)C(O)C#CCSc1ccccc1.
What is the InChIKey of 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol?
The InChIKey is XOQZOSKQOIYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-17(11-6-3-4-9-15-21-2)19(20)14-10-16-22-18-12-7-5-8-13-18/h5,7-8,12-13,19-20H,1,3-4,9,15-16H2,2H3.
What are the key properties of 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol?
11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol has a molecular weight of 314.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-5-methylidene-1-phenylsulfanylundeca-2,6-diyn-4-ol is sourced from PubChem (CID 10852775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).