1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate

C10H18O7S2-2 — CID 23268136

IUPAC1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate
SMILESCC(C)=CCCC(C)(CC(O)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C10H20O7S2/c1-8(2)5-4-6-10(3,19(15,16)17)7-9(11)18(12,13)14/h5,9,11H,4,6-7H2,1-3H3,(H,12,13,14)(H,15,16,17)/p-2
InChIKeyYUULZOUPGRQASS-UHFFFAOYSA-L
MW314.38 g/mol
LogP0.29
Rot. Bonds7

About 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate

1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate (PubChem CID 23268136) has the molecular formula C10H18O7S2-2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate.

Molecular Properties

Compound Name1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate
PubChem CID23268136
Molecular FormulaC10H18O7S2-2
Molecular Weight314.38 g/mol
Exact Mass314.05
IUPAC Name1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate
SMILESCC(C)=CCCC(C)(CC(O)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C10H20O7S2/c1-8(2)5-4-6-10(3,19(15,16)17)7-9(11)18(12,13)14/h5,9,11H,4,6-7H2,1-3H3,(H,12,13,14)(H,15,16,17)/p-2
InChIKeyYUULZOUPGRQASS-UHFFFAOYSA-L
XLogP0.29
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate?
The IUPAC name of 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate (CID 23268136) is 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate.
What is the SMILES notation for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate?
The canonical SMILES for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate is CC(C)=CCCC(C)(CC(O)S(=O)(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate?
The InChIKey is YUULZOUPGRQASS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20O7S2/c1-8(2)5-4-6-10(3,19(15,16)17)7-9(11)18(12,13)14/h5,9,11H,4,6-7H2,1-3H3,(H,12,13,14)(H,15,16,17)/p-2.
What are the key properties of 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate?
1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate has a molecular weight of 314.38 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonate is sourced from PubChem (CID 23268136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).