2,2,7,7-tetramethyloctane-4,4,5-triol

C12H26O3 — CID 87646657

IUPAC2,2,7,7-tetramethyloctane-4,4,5-triol
SMILESCC(C)(C)CC(O)C(O)(O)CC(C)(C)C
InChIInChI=1S/C12H26O3/c1-10(2,3)7-9(13)12(14,15)8-11(4,5)6/h9,13-15H,7-8H2,1-6H3
InChIKeyVIGOYXXTKSNPOF-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.90
Rot. Bonds3

About 2,2,7,7-tetramethyloctane-4,4,5-triol

2,2,7,7-tetramethyloctane-4,4,5-triol (PubChem CID 87646657) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,2,7,7-tetramethyloctane-4,4,5-triol.

Molecular Properties

Compound Name2,2,7,7-tetramethyloctane-4,4,5-triol
PubChem CID87646657
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name2,2,7,7-tetramethyloctane-4,4,5-triol
SMILESCC(C)(C)CC(O)C(O)(O)CC(C)(C)C
InChIInChI=1S/C12H26O3/c1-10(2,3)7-9(13)12(14,15)8-11(4,5)6/h9,13-15H,7-8H2,1-6H3
InChIKeyVIGOYXXTKSNPOF-UHFFFAOYSA-N
XLogP1.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,5,5-trimethylhexane-2,4-diol
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(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
2,5,7,7-tetramethyloctan-4-ol
CID 156689724
8-amino-2,2,5,5,6,6,9,9-octamethyldecan-4-ol
CID 142257081
2,3,4,6,6-pentamethylheptan-2-ol
CID 152553280
Aluminum, hydrobis(2,4,4-trimethylpentyl)-
CID 16684520
3,3,5,5-tetramethyl-1-(methylamino)hexan-2-ol
CID 135134903
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CID 59001111

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethyloctane-4,4,5-triol?
The IUPAC name of 2,2,7,7-tetramethyloctane-4,4,5-triol (CID 87646657) is 2,2,7,7-tetramethyloctane-4,4,5-triol.
What is the SMILES notation for 2,2,7,7-tetramethyloctane-4,4,5-triol?
The canonical SMILES for 2,2,7,7-tetramethyloctane-4,4,5-triol is CC(C)(C)CC(O)C(O)(O)CC(C)(C)C.
What is the InChIKey of 2,2,7,7-tetramethyloctane-4,4,5-triol?
The InChIKey is VIGOYXXTKSNPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-10(2,3)7-9(13)12(14,15)8-11(4,5)6/h9,13-15H,7-8H2,1-6H3.
What are the key properties of 2,2,7,7-tetramethyloctane-4,4,5-triol?
2,2,7,7-tetramethyloctane-4,4,5-triol has a molecular weight of 218.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyloctane-4,4,5-triol is sourced from PubChem (CID 87646657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).