1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid

C10H20O7S2 — CID 15624653

IUPAC1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid
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)
InChIKeyYUULZOUPGRQASS-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.98
Rot. Bonds7

About 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid

1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid (PubChem CID 15624653) has the molecular formula C10H20O7S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid
PubChem CID15624653
Molecular FormulaC10H20O7S2
Molecular Weight316.40 g/mol
Exact Mass316.07
IUPAC Name1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid
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)
InChIKeyYUULZOUPGRQASS-UHFFFAOYSA-N
XLogP0.98
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-disulfonic acid?
The IUPAC name of 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid (CID 15624653) is 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid.
What is the SMILES notation for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid?
The canonical SMILES for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid 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-disulfonic acid?
The InChIKey is YUULZOUPGRQASS-UHFFFAOYSA-N. 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).
What are the key properties of 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid?
1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid has a molecular weight of 316.40 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,7-dimethyloct-6-ene-1,3-disulfonic acid is sourced from PubChem (CID 15624653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).