2,7-dimethyloctane-2,5-diol;sulfuric acid

C10H24O6S — CID 87730254

IUPAC2,7-dimethyloctane-2,5-diol;sulfuric acid
SMILESCC(C)CC(O)CCC(C)(C)O.O=S(=O)(O)O
InChIInChI=1S/C10H22O2.H2O4S/c1-8(2)7-9(11)5-6-10(3,4)12;1-5(2,3)4/h8-9,11-12H,5-7H2,1-4H3;(H2,1,2,3,4)
InChIKeyCSYALZXJHOXXLP-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.29
Rot. Bonds5

About 2,7-dimethyloctane-2,5-diol;sulfuric acid

2,7-dimethyloctane-2,5-diol;sulfuric acid (PubChem CID 87730254) has the molecular formula C10H24O6S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2,7-dimethyloctane-2,5-diol;sulfuric acid.

Molecular Properties

Compound Name2,7-dimethyloctane-2,5-diol;sulfuric acid
PubChem CID87730254
Molecular FormulaC10H24O6S
Molecular Weight272.36 g/mol
Exact Mass272.13
IUPAC Name2,7-dimethyloctane-2,5-diol;sulfuric acid
SMILESCC(C)CC(O)CCC(C)(C)O.O=S(=O)(O)O
InChIInChI=1S/C10H22O2.H2O4S/c1-8(2)7-9(11)5-6-10(3,4)12;1-5(2,3)4/h8-9,11-12H,5-7H2,1-4H3;(H2,1,2,3,4)
InChIKeyCSYALZXJHOXXLP-UHFFFAOYSA-N
XLogP1.29
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctane-2,5-diol;sulfuric acid?
The IUPAC name of 2,7-dimethyloctane-2,5-diol;sulfuric acid (CID 87730254) is 2,7-dimethyloctane-2,5-diol;sulfuric acid.
What is the SMILES notation for 2,7-dimethyloctane-2,5-diol;sulfuric acid?
The canonical SMILES for 2,7-dimethyloctane-2,5-diol;sulfuric acid is CC(C)CC(O)CCC(C)(C)O.O=S(=O)(O)O.
What is the InChIKey of 2,7-dimethyloctane-2,5-diol;sulfuric acid?
The InChIKey is CSYALZXJHOXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.H2O4S/c1-8(2)7-9(11)5-6-10(3,4)12;1-5(2,3)4/h8-9,11-12H,5-7H2,1-4H3;(H2,1,2,3,4).
What are the key properties of 2,7-dimethyloctane-2,5-diol;sulfuric acid?
2,7-dimethyloctane-2,5-diol;sulfuric acid has a molecular weight of 272.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctane-2,5-diol;sulfuric acid is sourced from PubChem (CID 87730254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).