octane-2,2,7,7-tetrol

C8H18O4 — CID 91996541

IUPACoctane-2,2,7,7-tetrol
SMILESCC(O)(O)CCCCC(C)(O)O
InChIInChI=1S/C8H18O4/c1-7(9,10)5-3-4-6-8(2,11)12/h9-12H,3-6H2,1-2H3
InChIKeyJXESAVAMSBHPME-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.05
Rot. Bonds5

About octane-2,2,7,7-tetrol

octane-2,2,7,7-tetrol (PubChem CID 91996541) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is octane-2,2,7,7-tetrol.

Molecular Properties

Compound Nameoctane-2,2,7,7-tetrol
PubChem CID91996541
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Nameoctane-2,2,7,7-tetrol
SMILESCC(O)(O)CCCCC(C)(O)O
InChIInChI=1S/C8H18O4/c1-7(9,10)5-3-4-6-8(2,11)12/h9-12H,3-6H2,1-2H3
InChIKeyJXESAVAMSBHPME-UHFFFAOYSA-N
XLogP-0.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octane-2,2,7,7-tetrol?
The IUPAC name of octane-2,2,7,7-tetrol (CID 91996541) is octane-2,2,7,7-tetrol.
What is the SMILES notation for octane-2,2,7,7-tetrol?
The canonical SMILES for octane-2,2,7,7-tetrol is CC(O)(O)CCCCC(C)(O)O.
What is the InChIKey of octane-2,2,7,7-tetrol?
The InChIKey is JXESAVAMSBHPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-7(9,10)5-3-4-6-8(2,11)12/h9-12H,3-6H2,1-2H3.
What are the key properties of octane-2,2,7,7-tetrol?
octane-2,2,7,7-tetrol has a molecular weight of 178.23 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,2,7,7-tetrol is sourced from PubChem (CID 91996541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).