4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid

C25H40O5S — CID 91491087

IUPAC4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid
SMILESCC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCCS(=O)(=O)O)ccc2O1
InChIInChI=1S/C25H40O5S/c1-20(2)9-7-10-21(3)11-8-15-25(4)16-14-22-19-23(12-13-24(22)30-25)29-17-5-6-18-31(26,27)28/h8,12-13,15,19-21H,5-7,9-11,14,16-18H2,1-4H3,(H,26,27,28)
InChIKeyMREPUOCFROXQEK-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.23
Rot. Bonds13

About 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid

4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid (PubChem CID 91491087) has the molecular formula C25H40O5S and a molecular weight of 452.66 g/mol. Its IUPAC name is 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid
PubChem CID91491087
Molecular FormulaC25H40O5S
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid
SMILESCC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCCS(=O)(=O)O)ccc2O1
InChIInChI=1S/C25H40O5S/c1-20(2)9-7-10-21(3)11-8-15-25(4)16-14-22-19-23(12-13-24(22)30-25)29-17-5-6-18-31(26,27)28/h8,12-13,15,19-21H,5-7,9-11,14,16-18H2,1-4H3,(H,26,27,28)
InChIKeyMREPUOCFROXQEK-UHFFFAOYSA-N
XLogP6.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid (CID 91491087) is 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid is CC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCCS(=O)(=O)O)ccc2O1.
What is the InChIKey of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid?
The InChIKey is MREPUOCFROXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5S/c1-20(2)9-7-10-21(3)11-8-15-25(4)16-14-22-19-23(12-13-24(22)30-25)29-17-5-6-18-31(26,27)28/h8,12-13,15,19-21H,5-7,9-11,14,16-18H2,1-4H3,(H,26,27,28).
What are the key properties of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid?
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid has a molecular weight of 452.66 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid is sourced from PubChem (CID 91491087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).